N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide

C20H26N4O2 — CID 158972269

IUPACN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2ncnc(N3CC[C@@H](C)C3)c2C)C(=O)C1
InChIInChI=1S/C20H26N4O2/c1-12-5-6-24(10-12)19-15(4)18(22-11-23-19)20(26)21-9-16-14(3)7-13(2)8-17(16)25/h7,11-12H,5-6,8-10H2,1-4H3,(H,21,26)/t12-/m1/s1
InChIKeyJNYPNQPEMWNNBA-GFCCVEGCSA-N
MW354.45 g/mol
LogP2.60
Rot. Bonds4

About N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide

N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 158972269) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide
PubChem CID158972269
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESCC1=CC(C)=C(CNC(=O)c2ncnc(N3CC[C@@H](C)C3)c2C)C(=O)C1
InChIInChI=1S/C20H26N4O2/c1-12-5-6-24(10-12)19-15(4)18(22-11-23-19)20(26)21-9-16-14(3)7-13(2)8-17(16)25/h7,11-12H,5-6,8-10H2,1-4H3,(H,21,26)/t12-/m1/s1
InChIKeyJNYPNQPEMWNNBA-GFCCVEGCSA-N
XLogP2.60
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide (CID 158972269) is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide is CC1=CC(C)=C(CNC(=O)c2ncnc(N3CC[C@@H](C)C3)c2C)C(=O)C1.
What is the InChIKey of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is JNYPNQPEMWNNBA-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-12-5-6-24(10-12)19-15(4)18(22-11-23-19)20(26)21-9-16-14(3)7-13(2)8-17(16)25/h7,11-12H,5-6,8-10H2,1-4H3,(H,21,26)/t12-/m1/s1.
What are the key properties of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide?
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-5-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 158972269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).