N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C21H29N7O2 — CID 168747598

IUPACN-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESN[C@@H]1CCCN(Cc2ccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)cc2)C1
InChIInChI=1S/C21H29N7O2/c22-17-2-1-10-26(15-17)14-16-3-5-18(6-4-16)28-11-7-19(25-21(28)30)24-20(29)27-12-8-23-9-13-27/h3-7,11,17,23H,1-2,8-10,12-15,22H2,(H,24,25,29,30)/t17-/m1/s1
InChIKeyJZEZQXUVTCSCIL-QGZVFWFLSA-N
MW411.51 g/mol
LogP0.59
Rot. Bonds4

About N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 168747598) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID168747598
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC NameN-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESN[C@@H]1CCCN(Cc2ccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)cc2)C1
InChIInChI=1S/C21H29N7O2/c22-17-2-1-10-26(15-17)14-16-3-5-18(6-4-16)28-11-7-19(25-21(28)30)24-20(29)27-12-8-23-9-13-27/h3-7,11,17,23H,1-2,8-10,12-15,22H2,(H,24,25,29,30)/t17-/m1/s1
InChIKeyJZEZQXUVTCSCIL-QGZVFWFLSA-N
XLogP0.59
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006466
N-[1-[4-[[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651580
N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651231
(3R)-3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperidine-1-carboxamide;hydrochloride
CID 154651532
N-[1-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651648
N-[1-[4-[[4-(2-aminopropan-2-yl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652621
N-[1-[4-[[4-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651199
3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 154997529
[3-[[4-[2-oxo-4-(piperazine-1-carbonylamino)pyrimidin-1-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 154998865
N-[1-[4-[[(1R,2S,5R,6R)-6-amino-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154650376
N-[1-[4-[[[(1S,3R)-3-aminocyclohexyl]-methylamino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747641
N-[1-[4-[[(4-aminocyclohexyl)amino]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652100

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 168747598) is N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is N[C@@H]1CCCN(Cc2ccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)cc2)C1.
What is the InChIKey of N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is JZEZQXUVTCSCIL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N7O2/c22-17-2-1-10-26(15-17)14-16-3-5-18(6-4-16)28-11-7-19(25-21(28)30)24-20(29)27-12-8-23-9-13-27/h3-7,11,17,23H,1-2,8-10,12-15,22H2,(H,24,25,29,30)/t17-/m1/s1.
What are the key properties of N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 168747598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).