N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide

C27H27N5O2 — CID 137049140

IUPACN-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C27H27N5O2/c1-18(21-12-7-4-8-13-21)31(17-20-10-5-3-6-11-20)26(34)23-16-28-32(19(23)2)27-29-24-15-9-14-22(24)25(33)30-27/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3,(H,29,30,33)/t18-/m0/s1
InChIKeyXUVADMAJXMHMOO-SFHVURJKSA-N
MW453.55 g/mol
LogP4.16
Rot. Bonds6

About N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide

N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide (PubChem CID 137049140) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
PubChem CID137049140
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC NameN-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C27H27N5O2/c1-18(21-12-7-4-8-13-21)31(17-20-10-5-3-6-11-20)26(34)23-16-28-32(19(23)2)27-29-24-15-9-14-22(24)25(33)30-27/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3,(H,29,30,33)/t18-/m0/s1
InChIKeyXUVADMAJXMHMOO-SFHVURJKSA-N
XLogP4.16
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide?
The IUPAC name of N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide (CID 137049140) is N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide is Cc1c(C(=O)N(Cc2ccccc2)[C@@H](C)c2ccccc2)cnn1-c1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide?
The InChIKey is XUVADMAJXMHMOO-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18(21-12-7-4-8-13-21)31(17-20-10-5-3-6-11-20)26(34)23-16-28-32(19(23)2)27-29-24-15-9-14-22(24)25(33)30-27/h3-8,10-13,16,18H,9,14-15,17H2,1-2H3,(H,29,30,33)/t18-/m0/s1.
What are the key properties of N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide?
N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 137049140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).