5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide

C17H22ClN5O — CID 95977161

IUPAC5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide
SMILESCCN(CC)c1ncc(Cl)c(C(=O)N(C)[C@@H](C)c2ccncc2)n1
InChIInChI=1S/C17H22ClN5O/c1-5-23(6-2)17-20-11-14(18)15(21-17)16(24)22(4)12(3)13-7-9-19-10-8-13/h7-12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyWDGINNVOQUTMRP-LBPRGKRZSA-N
MW347.85 g/mol
LogP3.20
Rot. Bonds6

About 5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide

5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide (PubChem CID 95977161) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide
PubChem CID95977161
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide
SMILESCCN(CC)c1ncc(Cl)c(C(=O)N(C)[C@@H](C)c2ccncc2)n1
InChIInChI=1S/C17H22ClN5O/c1-5-23(6-2)17-20-11-14(18)15(21-17)16(24)22(4)12(3)13-7-9-19-10-8-13/h7-12H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyWDGINNVOQUTMRP-LBPRGKRZSA-N
XLogP3.20
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide (CID 95977161) is 5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide is CCN(CC)c1ncc(Cl)c(C(=O)N(C)[C@@H](C)c2ccncc2)n1.
What is the InChIKey of 5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide?
The InChIKey is WDGINNVOQUTMRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-5-23(6-2)17-20-11-14(18)15(21-17)16(24)22(4)12(3)13-7-9-19-10-8-13/h7-12H,5-6H2,1-4H3/t12-/m0/s1.
What are the key properties of 5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide?
5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(diethylamino)-N-methyl-N-[(1S)-1-pyridin-4-ylethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 95977161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).