2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide

C21H21FN4O3 — CID 71283187

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide
SMILESCC(C)(O)CNc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H21FN4O3/c1-21(2,28)12-24-18-11-17(19(23)27)25-20(26-18)13-3-7-15(8-4-13)29-16-9-5-14(22)6-10-16/h3-11,28H,12H2,1-2H3,(H2,23,27)(H,24,25,26)
InChIKeyKNUSTXCZNIGYBZ-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.36
Rot. Bonds7

About 2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide

2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide (PubChem CID 71283187) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide
PubChem CID71283187
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide
SMILESCC(C)(O)CNc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H21FN4O3/c1-21(2,28)12-24-18-11-17(19(23)27)25-20(26-18)13-3-7-15(8-4-13)29-16-9-5-14(22)6-10-16/h3-11,28H,12H2,1-2H3,(H2,23,27)(H,24,25,26)
InChIKeyKNUSTXCZNIGYBZ-UHFFFAOYSA-N
XLogP3.36
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 664371
[2-Methoxy-6-(5-methyl-[1,3,4]oxadiazol-2-yl)-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 11501025
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
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
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71290100
(5R)-5-[2-fluoro-4-[5-[2-methyl-6-(2-methylpropyl)pyrimidin-4-yl]-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-2-one
CID 124171447
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
6-[(4-fluorophenyl)methyl-methylamino]-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 137644180
N-[1-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperidin-4-yl]-4-methoxybenzamide
CID 145960584

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide (CID 71283187) is 2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide is CC(C)(O)CNc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide?
The InChIKey is KNUSTXCZNIGYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-21(2,28)12-24-18-11-17(19(23)27)25-20(26-18)13-3-7-15(8-4-13)29-16-9-5-14(22)6-10-16/h3-11,28H,12H2,1-2H3,(H2,23,27)(H,24,25,26).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).