1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide

C23H35N7O2 — CID 154652398

IUPAC1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide
SMILESNC1CCCN(CCc2ccc(-n3ccc(N4CCNCC4)nc3=O)cc2)CC1.NC=O
InChIInChI=1S/C22H32N6O.CH3NO/c23-19-2-1-12-26(14-8-19)13-7-18-3-5-20(6-4-18)28-15-9-21(25-22(28)29)27-16-10-24-11-17-27;2-1-3/h3-6,9,15,19,24H,1-2,7-8,10-14,16-17,23H2;1H,(H2,2,3)
InChIKeyLWJCWXFLVYPCMV-UHFFFAOYSA-N
MW441.58 g/mol
LogP0.10
Rot. Bonds5

About 1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide

1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide (PubChem CID 154652398) has the molecular formula C23H35N7O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide.

Molecular Properties

Compound Name1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide
PubChem CID154652398
Molecular FormulaC23H35N7O2
Molecular Weight441.58 g/mol
Exact Mass441.29
IUPAC Name1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide
SMILESNC1CCCN(CCc2ccc(-n3ccc(N4CCNCC4)nc3=O)cc2)CC1.NC=O
InChIInChI=1S/C22H32N6O.CH3NO/c23-19-2-1-12-26(14-8-19)13-7-18-3-5-20(6-4-18)28-15-9-21(25-22(28)29)27-16-10-24-11-17-27;2-1-3/h3-6,9,15,19,24H,1-2,7-8,10-14,16-17,23H2;1H,(H2,2,3)
InChIKeyLWJCWXFLVYPCMV-UHFFFAOYSA-N
XLogP0.10
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[2-[(4S)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651231
1-[4-[2-[3-(aminomethyl)piperidin-1-yl]ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;ethane;formamide
CID 154652510
1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide
CID 154650884
N-[1-[4-[2-[(4R)-4-aminoazepan-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-(2-amino-2-methylpropanoyl)piperazine-1-carboxamide;hydrochloride
CID 154651978
N-[1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-2-oxopyrimidin-4-yl]-4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxamide;hydrochloride
CID 162716187
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
N-[1-[4-[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 168747756
1-[4-[2-(7-amino-2-azaspiro[3.3]heptan-2-yl)ethyl]phenyl]-4-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]pyrimidin-2-one;formamide
CID 154650211
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-[4-[2-[(4-aminocyclohexyl)amino]ethyl]phenyl]-2-oxopyrimidin-4-yl]piperazine-1-carboxamide
CID 154651586
(3R)-3-amino-N-[1-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]-2-oxopyrimidin-4-yl]piperidine-1-carboxamide;hydrochloride
CID 154651532

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide?
The IUPAC name of 1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide (CID 154652398) is 1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide.
What is the SMILES notation for 1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide?
The canonical SMILES for 1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide is NC1CCCN(CCc2ccc(-n3ccc(N4CCNCC4)nc3=O)cc2)CC1.NC=O.
What is the InChIKey of 1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide?
The InChIKey is LWJCWXFLVYPCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O.CH3NO/c23-19-2-1-12-26(14-8-19)13-7-18-3-5-20(6-4-18)28-15-9-21(25-22(28)29)27-16-10-24-11-17-27;2-1-3/h3-6,9,15,19,24H,1-2,7-8,10-14,16-17,23H2;1H,(H2,2,3).
What are the key properties of 1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide?
1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide has a molecular weight of 441.58 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-aminoazepan-1-yl)ethyl]phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide is sourced from PubChem (CID 154652398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).