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

C22H22FN5O3 — CID 71283223

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCNCC2CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H22FN5O3/c23-15-3-7-18(8-4-15)31-17-5-1-14(2-6-17)22-26-19(21(24)30)11-20(27-22)28-10-9-25-12-16(28)13-29/h1-8,11,16,25,29H,9-10,12-13H2,(H2,24,30)
InChIKeyVTFSQDCQGNSRRY-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.94
Rot. Bonds6

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

2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 71283223) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID71283223
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCNCC2CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H22FN5O3/c23-15-3-7-18(8-4-15)31-17-5-1-14(2-6-17)22-26-19(21(24)30)11-20(27-22)28-10-9-25-12-16(28)13-29/h1-8,11,16,25,29H,9-10,12-13H2,(H2,24,30)
InChIKeyVTFSQDCQGNSRRY-UHFFFAOYSA-N
XLogP1.94
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-{2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl}-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139446226
(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)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25118338
N-[(2S)-1-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 57406788
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
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71290100
N-(cyclopropylmethyl)-2-[2-(2-methoxyphenyl)ethyl-methylamino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 148916671
N-(cyclopropylmethyl)-2-[methyl-[2-(2-phenoxyphenyl)ethyl]amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321112
(S)-5-(4-(butoxycarbonyl)piperazin-1-yl)-4-(6-(2-(diethylamino)ethoxy)-2-phenylpyrimidine-4-carboxamido)-5-oxopentanoic acid
CID 45485852
(S)-4-(6-(2-(diethylamino)ethoxy)-2-phenylpyrimidine-4-carboxamido)-5-oxo-5-(4-(pentyloxycarbonyl)piperazin-1-yl)pentanoic acid
CID 45485853

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide (CID 71283223) is 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCNCC2CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is VTFSQDCQGNSRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-15-3-7-18(8-4-15)31-17-5-1-14(2-6-17)22-26-19(21(24)30)11-20(27-22)28-10-9-25-12-16(28)13-29/h1-8,11,16,25,29H,9-10,12-13H2,(H2,24,30).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).