1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea

C18H23FN6O — CID 57465551

IUPAC1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCC(C)N1CCN(c2cc(NC(=O)Nc3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C18H23FN6O/c1-13(2)24-7-9-25(10-8-24)17-11-16(20-12-21-17)23-18(26)22-15-5-3-14(19)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H2,20,21,22,23,26)
InChIKeyMDVKTXHQMTZEQD-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.79
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea

1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea (PubChem CID 57465551) has the molecular formula C18H23FN6O and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
PubChem CID57465551
Molecular FormulaC18H23FN6O
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCC(C)N1CCN(c2cc(NC(=O)Nc3ccc(F)cc3)ncn2)CC1
InChIInChI=1S/C18H23FN6O/c1-13(2)24-7-9-25(10-8-24)17-11-16(20-12-21-17)23-18(26)22-15-5-3-14(19)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H2,20,21,22,23,26)
InChIKeyMDVKTXHQMTZEQD-UHFFFAOYSA-N
XLogP2.79
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylbutan-2-yl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 57465546
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
1-(3-fluorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)urea
CID 90545095
1-(4-methoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544748
1-phenyl-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544742
1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545478
1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545509
1-(3-fluoro-4-methylphenyl)-3-(6-morpholin-4-ylpyrimidin-4-yl)urea
CID 90544390
1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90545480
1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 90545107
1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112862340

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea (CID 57465551) is 1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea is CC(C)N1CCN(c2cc(NC(=O)Nc3ccc(F)cc3)ncn2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea?
The InChIKey is MDVKTXHQMTZEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O/c1-13(2)24-7-9-25(10-8-24)17-11-16(20-12-21-17)23-18(26)22-15-5-3-14(19)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H2,20,21,22,23,26).
What are the key properties of 1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea?
1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea has a molecular weight of 358.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea is sourced from PubChem (CID 57465551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).