1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea

C22H28FN5O — CID 91817882

IUPAC1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea
SMILESCc1nc2c(c(N3CCC(NC(=O)NCc4ccc(F)cc4)CC3)n1)CCCC2
InChIInChI=1S/C22H28FN5O/c1-15-25-20-5-3-2-4-19(20)21(26-15)28-12-10-18(11-13-28)27-22(29)24-14-16-6-8-17(23)9-7-16/h6-9,18H,2-5,10-14H2,1H3,(H2,24,27,29)
InChIKeyDTEJQFVYFIMGMQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.27
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea

1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea (PubChem CID 91817882) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea
PubChem CID91817882
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea
SMILESCc1nc2c(c(N3CCC(NC(=O)NCc4ccc(F)cc4)CC3)n1)CCCC2
InChIInChI=1S/C22H28FN5O/c1-15-25-20-5-3-2-4-19(20)21(26-15)28-12-10-18(11-13-28)27-22(29)24-14-16-6-8-17(23)9-7-16/h6-9,18H,2-5,10-14H2,1H3,(H2,24,27,29)
InChIKeyDTEJQFVYFIMGMQ-UHFFFAOYSA-N
XLogP3.27
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea
CID 133461617
5-chloro-N-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]thiophene-2-carboxamide
CID 91631760
(4-fluorophenyl)-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]methanone
CID 133461027
N-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]-2-phenyltriazole-4-carboxamide
CID 91631721
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
tert-butyl N-[(3S)-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133472766
2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 133461386
1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 55746567
1-[(4-methoxyphenyl)methyl]-3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 166834877
N-[(4-fluorophenyl)methyl]-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109364108
(4R)-N,N-dimethyl-1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)azepan-4-amine
CID 124744132
N-[(4-fluorophenyl)methyl]-2,5-dimethyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3567884

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea (CID 91817882) is 1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea is Cc1nc2c(c(N3CCC(NC(=O)NCc4ccc(F)cc4)CC3)n1)CCCC2.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea?
The InChIKey is DTEJQFVYFIMGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-15-25-20-5-3-2-4-19(20)21(26-15)28-12-10-18(11-13-28)27-22(29)24-14-16-6-8-17(23)9-7-16/h6-9,18H,2-5,10-14H2,1H3,(H2,24,27,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea?
1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea has a molecular weight of 397.50 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]urea is sourced from PubChem (CID 91817882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).