3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid

C21H22N4O6 — CID 136502191

IUPAC3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)n3c(O)cnc3n2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C21H22N4O6/c1-11-7-12(5-6-13(11)19(30)31-21(2,3)4)9-22-17(27)14-8-15(18(28)29)25-16(26)10-23-20(25)24-14/h5-8,10,26H,9H2,1-4H3,(H,22,27)(H,28,29)
InChIKeyPXJVRESBLSXZJQ-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.33
Rot. Bonds5

About 3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid

3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid (PubChem CID 136502191) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
PubChem CID136502191
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)n3c(O)cnc3n2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C21H22N4O6/c1-11-7-12(5-6-13(11)19(30)31-21(2,3)4)9-22-17(27)14-8-15(18(28)29)25-16(26)10-23-20(25)24-14/h5-8,10,26H,9H2,1-4H3,(H,22,27)(H,28,29)
InChIKeyPXJVRESBLSXZJQ-UHFFFAOYSA-N
XLogP2.33
TPSA143.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90921331
2-diazenyl-5-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70322208
3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 160849021
7-N-[(4-fluoro-3-methylphenyl)methyl]-5-N-[(4-formyl-3-methylphenyl)methyl]-3-hydroxyimidazo[1,2-a]pyrimidine-5,7-dicarboxamide
CID 143346165
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 91178075
5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320563
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
4-[[[5-[(3-fluoro-4-phosphanylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid
CID 143588654
tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 153453641
5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 158592982
2-chloroaniline;5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 160744086

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid (CID 136502191) is 3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)O)n3c(O)cnc3n2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of 3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid?
The InChIKey is PXJVRESBLSXZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-11-7-12(5-6-13(11)19(30)31-21(2,3)4)9-22-17(27)14-8-15(18(28)29)25-16(26)10-23-20(25)24-14/h5-8,10,26H,9H2,1-4H3,(H,22,27)(H,28,29).
What are the key properties of 3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid?
3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136502191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).