N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide

C20H33N5O — CID 95713216

IUPACN-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)Nc1ncc(C(=O)N[C@H]2CCCN(CC3CCCCC3)C2)cn1
InChIInChI=1S/C20H33N5O/c1-15(2)23-20-21-11-17(12-22-20)19(26)24-18-9-6-10-25(14-18)13-16-7-4-3-5-8-16/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,24,26)(H,21,22,23)/t18-/m0/s1
InChIKeyDKNAVOSBEGTAGF-SFHVURJKSA-N
MW359.52 g/mol
LogP3.07
Rot. Bonds6

About N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide

N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 95713216) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
PubChem CID95713216
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC NameN-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)Nc1ncc(C(=O)N[C@H]2CCCN(CC3CCCCC3)C2)cn1
InChIInChI=1S/C20H33N5O/c1-15(2)23-20-21-11-17(12-22-20)19(26)24-18-9-6-10-25(14-18)13-16-7-4-3-5-8-16/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,24,26)(H,21,22,23)/t18-/m0/s1
InChIKeyDKNAVOSBEGTAGF-SFHVURJKSA-N
XLogP3.07
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide (CID 95713216) is N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide is CC(C)Nc1ncc(C(=O)N[C@H]2CCCN(CC3CCCCC3)C2)cn1.
What is the InChIKey of N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is DKNAVOSBEGTAGF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33N5O/c1-15(2)23-20-21-11-17(12-22-20)19(26)24-18-9-6-10-25(14-18)13-16-7-4-3-5-8-16/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,24,26)(H,21,22,23)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide?
N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 359.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 95713216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).