(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione

C24H31ClN4O3 — CID 160526661

IUPAC(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione
SMILESCOc1ccc(C(=O)C[C@@H](C)C(=O)N2CCC(CCc3c(N)nc(C)nc3Cl)CC2)cc1
InChIInChI=1S/C24H31ClN4O3/c1-15(14-21(30)18-5-7-19(32-3)8-6-18)24(31)29-12-10-17(11-13-29)4-9-20-22(25)27-16(2)28-23(20)26/h5-8,15,17H,4,9-14H2,1-3H3,(H2,26,27,28)/t15-/m1/s1
InChIKeyQUZJKQXUOBUOFC-OAHLLOKOSA-N
MW458.99 g/mol
LogP4.11
Rot. Bonds8

About (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione

(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione (PubChem CID 160526661) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione.

Molecular Properties

Compound Name(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione
PubChem CID160526661
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione
SMILESCOc1ccc(C(=O)C[C@@H](C)C(=O)N2CCC(CCc3c(N)nc(C)nc3Cl)CC2)cc1
InChIInChI=1S/C24H31ClN4O3/c1-15(14-21(30)18-5-7-19(32-3)8-6-18)24(31)29-12-10-17(11-13-29)4-9-20-22(25)27-16(2)28-23(20)26/h5-8,15,17H,4,9-14H2,1-3H3,(H2,26,27,28)/t15-/m1/s1
InChIKeyQUZJKQXUOBUOFC-OAHLLOKOSA-N
XLogP4.11
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methylhexane-1,4-dione
CID 158163220
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione
CID 157405215
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione
CID 159743248
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-2-methyl-4-(2-methyl-1,3-oxazol-4-yl)butane-1,4-dione
CID 148833720
(2S)-2-amino-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 131732849
methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 122635435
1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(1-methylpyrrol-2-yl)butane-1,4-dione
CID 149482336
N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
CID 122635445
2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55464987
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 55465062
tert-butyl N-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560757
ethyl 2-[1-[(2R)-4-(4-carbamimidoylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754712

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione?
The IUPAC name of (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione (CID 160526661) is (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione.
What is the SMILES notation for (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione?
The canonical SMILES for (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione is COc1ccc(C(=O)C[C@@H](C)C(=O)N2CCC(CCc3c(N)nc(C)nc3Cl)CC2)cc1.
What is the InChIKey of (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione?
The InChIKey is QUZJKQXUOBUOFC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-15(14-21(30)18-5-7-19(32-3)8-6-18)24(31)29-12-10-17(11-13-29)4-9-20-22(25)27-16(2)28-23(20)26/h5-8,15,17H,4,9-14H2,1-3H3,(H2,26,27,28)/t15-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione?
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione has a molecular weight of 458.99 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione is sourced from PubChem (CID 160526661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).