1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea

C21H29FN6O2 — CID 118591597

IUPAC1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ncc(C3CCN(CCCCN)CC3)c(=O)[nH]2)c1F
InChIInChI=1S/C21H29FN6O2/c1-14-5-4-6-17(18(14)22)25-21(30)27-20-24-13-16(19(29)26-20)15-7-11-28(12-8-15)10-3-2-9-23/h4-6,13,15H,2-3,7-12,23H2,1H3,(H3,24,25,26,27,29,30)
InChIKeyBMVWAQAUMPXTMG-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.78
Rot. Bonds7

About 1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea

1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea (PubChem CID 118591597) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea
PubChem CID118591597
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ncc(C3CCN(CCCCN)CC3)c(=O)[nH]2)c1F
InChIInChI=1S/C21H29FN6O2/c1-14-5-4-6-17(18(14)22)25-21(30)27-20-24-13-16(19(29)26-20)15-7-11-28(12-8-15)10-3-2-9-23/h4-6,13,15H,2-3,7-12,23H2,1H3,(H3,24,25,26,27,29,30)
InChIKeyBMVWAQAUMPXTMG-UHFFFAOYSA-N
XLogP2.78
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.78
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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Related Compounds

5-Ethyl-2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-6-methyl-3H-pyrimidin-4-one
CID 135477410
3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide
CID 118464427
6-methyl-5-(3-methylbutyl)-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135402502
(1E)-1-(1-methyl-4-oxo-1,3-diazinan-2-ylidene)-3-(3-methylphenyl)urea
CID 136254203
4-prop-2-enyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 137640592
2-[4-(2-fluorophenyl)-1-piperazinyl]-6-methyl-5-propyl-4(3H)-pyrimidinone
CID 135491323
5-ethyl-2-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-4(3H)-pyrimidinone
CID 135491363
Mls002694009
CID 135454055
2-[4-(4-fluorophenyl)-1-piperazinyl]-6-methyl-5-propyl-4(3H)-pyrimidinone
CID 135491321
5-Fluoro-2-(2-fluoro-3-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291218
2-[4-(Dimethylamino)-2-methylanilino]-5-fluoro-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291236
5-Methyl-2-(2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134291456

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea?
The IUPAC name of 1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea (CID 118591597) is 1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea.
What is the SMILES notation for 1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea?
The canonical SMILES for 1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ncc(C3CCN(CCCCN)CC3)c(=O)[nH]2)c1F.
What is the InChIKey of 1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea?
The InChIKey is BMVWAQAUMPXTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O2/c1-14-5-4-6-17(18(14)22)25-21(30)27-20-24-13-16(19(29)26-20)15-7-11-28(12-8-15)10-3-2-9-23/h4-6,13,15H,2-3,7-12,23H2,1H3,(H3,24,25,26,27,29,30).
What are the key properties of 1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea?
1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea has a molecular weight of 416.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(4-aminobutyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea is sourced from PubChem (CID 118591597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).