1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea

C21H20F2N6O — CID 90545478

IUPAC1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESO=C(Nc1ccc(F)c(F)c1)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1
InChIInChI=1S/C21H20F2N6O/c22-17-7-6-15(12-18(17)23)26-21(30)27-19-13-20(25-14-24-19)29-10-8-28(9-11-29)16-4-2-1-3-5-16/h1-7,12-14H,8-11H2,(H2,24,25,26,27,30)
InChIKeyMEUFZKVLZBDPRW-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.73
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea

1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea (PubChem CID 90545478) has the molecular formula C21H20F2N6O and a molecular weight of 410.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
PubChem CID90545478
Molecular FormulaC21H20F2N6O
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESO=C(Nc1ccc(F)c(F)c1)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1
InChIInChI=1S/C21H20F2N6O/c22-17-7-6-15(12-18(17)23)26-21(30)27-19-13-20(25-14-24-19)29-10-8-28(9-11-29)16-4-2-1-3-5-16/h1-7,12-14H,8-11H2,(H2,24,25,26,27,30)
InChIKeyMEUFZKVLZBDPRW-UHFFFAOYSA-N
XLogP3.73
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036
N-(3,4-difluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862304
1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90545480
1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545509
2-fluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545166
2,6-difluoro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545341
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 90545857
1-(3-fluoro-4-methylphenyl)-3-(6-morpholin-4-ylpyrimidin-4-yl)urea
CID 90544390
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
1-phenyl-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544742
1-cyclopentyl-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545517
1-(3-fluorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)urea
CID 90545095

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea (CID 90545478) is 1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea is O=C(Nc1ccc(F)c(F)c1)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea?
The InChIKey is MEUFZKVLZBDPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O/c22-17-7-6-15(12-18(17)23)26-21(30)27-19-13-20(25-14-24-19)29-10-8-28(9-11-29)16-4-2-1-3-5-16/h1-7,12-14H,8-11H2,(H2,24,25,26,27,30).
What are the key properties of 1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea?
1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea has a molecular weight of 410.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea is sourced from PubChem (CID 90545478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).