2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide

C20H19FN4O3 — CID 71283156

IUPAC2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide
SMILESC[C@@H](CO)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H19FN4O3/c1-12(11-26)23-18-10-17(19(22)27)24-20(25-18)13-2-6-15(7-3-13)28-16-8-4-14(21)5-9-16/h2-10,12,26H,11H2,1H3,(H2,22,27)(H,23,24,25)/t12-/m0/s1
InChIKeyATRLVPLKGMTSHY-LBPRGKRZSA-N
MW382.40 g/mol
LogP2.97
Rot. Bonds7

About 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide

2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide (PubChem CID 71283156) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide
PubChem CID71283156
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide
SMILESC[C@@H](CO)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H19FN4O3/c1-12(11-26)23-18-10-17(19(22)27)24-20(25-18)13-2-6-15(7-3-13)28-16-8-4-14(21)5-9-16/h2-10,12,26H,11H2,1H3,(H2,22,27)(H,23,24,25)/t12-/m0/s1
InChIKeyATRLVPLKGMTSHY-LBPRGKRZSA-N
XLogP2.97
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
4-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]benzamide
CID 53318738
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide
CID 57405559
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
(1R)-2-[[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918516
(2S)-2-benzamido-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665495
(2S)-2-[(4-fluoro-2-methylbenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 68900657
(2S)-2-[(2-ethyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 69244056

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide (CID 71283156) is 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide is C[C@@H](CO)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is ATRLVPLKGMTSHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-12(11-26)23-18-10-17(19(22)27)24-20(25-18)13-2-6-15(7-3-13)28-16-8-4-14(21)5-9-16/h2-10,12,26H,11H2,1H3,(H2,22,27)(H,23,24,25)/t12-/m0/s1.
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide?
2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 382.40 g/mol, XLogP of 2.97, 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-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).