N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

C23H33N7O2 — CID 154651752

IUPACN-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESNCC1CCCN(CCc2cccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)c2)C1
InChIInChI=1S/C23H33N7O2/c24-16-19-4-2-10-28(17-19)11-6-18-3-1-5-20(15-18)30-12-7-21(27-23(30)32)26-22(31)29-13-8-25-9-14-29/h1,3,5,7,12,15,19,25H,2,4,6,8-11,13-14,16-17,24H2,(H,26,27,31,32)
InChIKeyJOPJDEVKLNMBAN-UHFFFAOYSA-N
MW439.56 g/mol
LogP0.88
Rot. Bonds6

About N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide

N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154651752) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID154651752
Molecular FormulaC23H33N7O2
Molecular Weight439.56 g/mol
Exact Mass439.27
IUPAC NameN-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
SMILESNCC1CCCN(CCc2cccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)c2)C1
InChIInChI=1S/C23H33N7O2/c24-16-19-4-2-10-28(17-19)11-6-18-3-1-5-20(15-18)30-12-7-21(27-23(30)32)26-22(31)29-13-8-25-9-14-29/h1,3,5,7,12,15,19,25H,2,4,6,8-11,13-14,16-17,24H2,(H,26,27,31,32)
InChIKeyJOPJDEVKLNMBAN-UHFFFAOYSA-N
XLogP0.88
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747756
N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651231
N-[1-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006466
N-[1-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747598
4-amino-1-[3-[2-[3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]pyrimidin-2-one
CID 154651577
N-[1-[4-[1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651457
4-(2-amino-2-methylpropanoyl)-N-[1-[3-[2-[4-(methylamino)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154652285
N-[1-[7-[3-(aminomethyl)azetidin-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide;hydrochloride
CID 175922007
N-[1-[4-[2-(2-amino-7-azaspiro[3.5]nonan-7-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 155006405
N-[1-[3-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-hydroxy-2-methylpropanoyl]piperazine-1-carboxamide
CID 154650875
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-[(4-aminocyclohexyl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651586

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide (CID 154651752) is N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is NCC1CCCN(CCc2cccc(-n3ccc(NC(=O)N4CCNCC4)nc3=O)c2)C1.
What is the InChIKey of N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is JOPJDEVKLNMBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2/c24-16-19-4-2-10-28(17-19)11-6-18-3-1-5-20(15-18)30-12-7-21(27-23(30)32)26-22(31)29-13-8-25-9-14-29/h1,3,5,7,12,15,19,25H,2,4,6,8-11,13-14,16-17,24H2,(H,26,27,31,32).
What are the key properties of N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide?
N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154651752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).