(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid

C27H30FN5O6 — CID 159345378

IUPAC(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
SMILESC.COC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3c(=O)[nH]cc3n2)cc1.Cc1cc(CN)ccc1F
InChIInChI=1S/C18H16N4O6.C8H10FN.CH4/c1-9(10-3-5-11(6-4-10)17(26)28-2)20-15(23)12-7-13(16(24)25)22-14(21-12)8-19-18(22)27;1-6-4-7(5-10)2-3-8(6)9;/h3-9H,1-2H3,(H,19,27)(H,20,23)(H,24,25);2-4H,5,10H2,1H3;1H4/t9-;;/m1../s1
InChIKeyLGQUULAMBCSRDZ-KLQYNRQASA-N
MW539.56 g/mol
LogP3.23
Rot. Bonds6

About (4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid

(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid (PubChem CID 159345378) has the molecular formula C27H30FN5O6 and a molecular weight of 539.56 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
PubChem CID159345378
Molecular FormulaC27H30FN5O6
Molecular Weight539.56 g/mol
Exact Mass539.22
IUPAC Name(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
SMILESC.COC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3c(=O)[nH]cc3n2)cc1.Cc1cc(CN)ccc1F
InChIInChI=1S/C18H16N4O6.C8H10FN.CH4/c1-9(10-3-5-11(6-4-10)17(26)28-2)20-15(23)12-7-13(16(24)25)22-14(21-12)8-19-18(22)27;1-6-4-7(5-10)2-3-8(6)9;/h3-9H,1-2H3,(H,19,27)(H,20,23)(H,24,25);2-4H,5,10H2,1H3;1H4/t9-;;/m1../s1
InChIKeyLGQUULAMBCSRDZ-KLQYNRQASA-N
XLogP3.23
TPSA168.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 158486446
2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 90919438
methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate
CID 143344899
5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90945579
3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 158240307
4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 91481664
8-carbamoyl-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 158600111
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride
CID 158253893
N-[1-(4-ethylphenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63483320
3-acetyloxy-5-methoxycarbonylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid;(4-fluoro-3-methylphenyl)methanamine
CID 157375009
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;methyl 4-[(1S)-1-[[5-chloro-2-[(4-fluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoate
CID 161176082

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid?
The IUPAC name of (4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid (CID 159345378) is (4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid.
What is the SMILES notation for (4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid?
The canonical SMILES for (4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid is C.COC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3c(=O)[nH]cc3n2)cc1.Cc1cc(CN)ccc1F.
What is the InChIKey of (4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid?
The InChIKey is LGQUULAMBCSRDZ-KLQYNRQASA-N. The full InChI is InChI=1S/C18H16N4O6.C8H10FN.CH4/c1-9(10-3-5-11(6-4-10)17(26)28-2)20-15(23)12-7-13(16(24)25)22-14(21-12)8-19-18(22)27;1-6-4-7(5-10)2-3-8(6)9;/h3-9H,1-2H3,(H,19,27)(H,20,23)(H,24,25);2-4H,5,10H2,1H3;1H4/t9-;;/m1../s1.
What are the key properties of (4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid?
(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid has a molecular weight of 539.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 159345378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).