1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea

C22H30F2N6O2 — CID 118591600

IUPAC1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
SMILESCc1cc(F)c(NC(=O)Nc2ncc(C3CCN(CCCCCN)CC3)c(=O)[nH]2)cc1F
InChIInChI=1S/C22H30F2N6O2/c1-14-11-18(24)19(12-17(14)23)27-22(32)29-21-26-13-16(20(31)28-21)15-5-9-30(10-6-15)8-4-2-3-7-25/h11-13,15H,2-10,25H2,1H3,(H3,26,27,28,29,31,32)
InChIKeyNEWWICVHVUAMRW-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.31
Rot. Bonds8

About 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea

1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea (PubChem CID 118591600) has the molecular formula C22H30F2N6O2 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
PubChem CID118591600
Molecular FormulaC22H30F2N6O2
Molecular Weight448.52 g/mol
Exact Mass448.24
IUPAC Name1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea
SMILESCc1cc(F)c(NC(=O)Nc2ncc(C3CCN(CCCCCN)CC3)c(=O)[nH]2)cc1F
InChIInChI=1S/C22H30F2N6O2/c1-14-11-18(24)19(12-17(14)23)27-22(32)29-21-26-13-16(20(31)28-21)15-5-9-30(10-6-15)8-4-2-3-7-25/h11-13,15H,2-10,25H2,1H3,(H3,26,27,28,29,31,32)
InChIKeyNEWWICVHVUAMRW-UHFFFAOYSA-N
XLogP3.31
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea?
The IUPAC name of 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea (CID 118591600) is 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea is Cc1cc(F)c(NC(=O)Nc2ncc(C3CCN(CCCCCN)CC3)c(=O)[nH]2)cc1F.
What is the InChIKey of 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea?
The InChIKey is NEWWICVHVUAMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N6O2/c1-14-11-18(24)19(12-17(14)23)27-22(32)29-21-26-13-16(20(31)28-21)15-5-9-30(10-6-15)8-4-2-3-7-25/h11-13,15H,2-10,25H2,1H3,(H3,26,27,28,29,31,32).
What are the key properties of 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea?
1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea has a molecular weight of 448.52 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,5-difluoro-4-methylphenyl)urea is sourced from PubChem (CID 118591600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).