5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine

C20H20ClFN4O — CID 71556597

IUPAC5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine
SMILESCC[C@@H](Nc1ncc(CN)cn1)c1ccc(Cl)c(Oc2ccccc2)c1F
InChIInChI=1S/C20H20ClFN4O/c1-2-17(26-20-24-11-13(10-23)12-25-20)15-8-9-16(21)19(18(15)22)27-14-6-4-3-5-7-14/h3-9,11-12,17H,2,10,23H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyQOYBBWVYGKBBJF-QGZVFWFLSA-N
MW386.86 g/mol
LogP5.08
Rot. Bonds7

About 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine

5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine (PubChem CID 71556597) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine
PubChem CID71556597
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC Name5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine
SMILESCC[C@@H](Nc1ncc(CN)cn1)c1ccc(Cl)c(Oc2ccccc2)c1F
InChIInChI=1S/C20H20ClFN4O/c1-2-17(26-20-24-11-13(10-23)12-25-20)15-8-9-16(21)19(18(15)22)27-14-6-4-3-5-7-14/h3-9,11-12,17H,2,10,23H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyQOYBBWVYGKBBJF-QGZVFWFLSA-N
XLogP5.08
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.86
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine with MolForge

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Related Compounds

(16E)-11-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739511
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747134
4-N-[3-chloro-4-[(3,5-difluorophenyl)methoxy]phenyl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 17747492
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-ethynylpyrimidin-4-amine
CID 44410414
5-(4-Chlorophenyl)-2-(3-methylphenoxy)pyrimidine
CID 1472454
4-{3-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-2-pyrimidinamine
CID 3435145
N-[4-Chloro-3-(3-methylphenoxy)phenyl]-4-methoxypyrimidin-2-amine
CID 16074565
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)pyrimidin-4-amine
CID 44410411
N-[4-chloro-3-[(2-fluorophenyl)methoxy]phenyl]-4-methoxy-pyrimidin-2-amine
CID 72696269
N-[4-chloro-3-[(3-fluorophenyl)methoxy]phenyl]-4-methoxy-pyrimidin-2-amine
CID 72696270
N-[4-chloro-3-[(4-fluorophenyl)methoxy]phenyl]-4-methoxy-pyrimidin-2-amine
CID 72696271
5-(3-Chloro-4-methoxyphenyl)-4-phenylpyrimidin-2-amine
CID 134142882

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine?
The IUPAC name of 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine (CID 71556597) is 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine?
The canonical SMILES for 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine is CC[C@@H](Nc1ncc(CN)cn1)c1ccc(Cl)c(Oc2ccccc2)c1F.
What is the InChIKey of 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine?
The InChIKey is QOYBBWVYGKBBJF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c1-2-17(26-20-24-11-13(10-23)12-25-20)15-8-9-16(21)19(18(15)22)27-14-6-4-3-5-7-14/h3-9,11-12,17H,2,10,23H2,1H3,(H,24,25,26)/t17-/m1/s1.
What are the key properties of 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine?
5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine has a molecular weight of 386.86 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 71556597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).