6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C22H21FN6O3 — CID 71283257

IUPAC6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCNCC2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H21FN6O3/c23-14-3-7-16(8-4-14)32-15-5-1-13(2-6-15)22-27-17(20(24)30)11-19(28-22)29-10-9-26-12-18(29)21(25)31/h1-8,11,18,26H,9-10,12H2,(H2,24,30)(H2,25,31)
InChIKeyHXLNLMXKKIOHJX-UHFFFAOYSA-N
MW436.45 g/mol
LogP1.44
Rot. Bonds6

About 6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283257) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is 6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283257
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCNCC2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H21FN6O3/c23-14-3-7-16(8-4-14)32-15-5-1-13(2-6-15)22-27-17(20(24)30)11-19(28-22)29-10-9-26-12-18(29)21(25)31/h1-8,11,18,26H,9-10,12H2,(H2,24,30)(H2,25,31)
InChIKeyHXLNLMXKKIOHJX-UHFFFAOYSA-N
XLogP1.44
TPSA136.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 664371
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxyphenyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001296
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25118337
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25118338
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-4-(trifluoromethoxy)benzamide
CID 45485018
4-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]benzamide
CID 53318738
(2S)-2-(carbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57404708
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-4-methyl-1-oxopentan-2-yl]pyridine-2-carboxamide
CID 57407347
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431775
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxy-3-fluorophenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57658880
CID 57658935
CID 57658935
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)propyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57658971

Frequently Asked Questions

What is the IUPAC name of 6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283257) is 6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCNCC2C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is HXLNLMXKKIOHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c23-14-3-7-16(8-4-14)32-15-5-1-13(2-6-15)22-27-17(20(24)30)11-19(28-22)29-10-9-26-12-18(29)21(25)31/h1-8,11,18,26H,9-10,12H2,(H2,24,30)(H2,25,31).
What are the key properties of 6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-carbamoylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).