(2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide

C14H15ClFN5O — CID 95322125

IUPAC(2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESNC(=O)[C@H](CNc1cc(Cl)nc(N)n1)Cc1ccc(F)cc1
InChIInChI=1S/C14H15ClFN5O/c15-11-6-12(21-14(18)20-11)19-7-9(13(17)22)5-8-1-3-10(16)4-2-8/h1-4,6,9H,5,7H2,(H2,17,22)(H3,18,19,20,21)/t9-/m0/s1
InChIKeyGZDHVLSCPADOTM-VIFPVBQESA-N
MW323.76 g/mol
LogP1.61
Rot. Bonds6

About (2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide

(2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 95322125) has the molecular formula C14H15ClFN5O and a molecular weight of 323.76 g/mol. Its IUPAC name is (2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID95322125
Molecular FormulaC14H15ClFN5O
Molecular Weight323.76 g/mol
Exact Mass323.09
IUPAC Name(2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESNC(=O)[C@H](CNc1cc(Cl)nc(N)n1)Cc1ccc(F)cc1
InChIInChI=1S/C14H15ClFN5O/c15-11-6-12(21-14(18)20-11)19-7-9(13(17)22)5-8-1-3-10(16)4-2-8/h1-4,6,9H,5,7H2,(H2,17,22)(H3,18,19,20,21)/t9-/m0/s1
InChIKeyGZDHVLSCPADOTM-VIFPVBQESA-N
XLogP1.61
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propan-1-ol
CID 51984130
(2S)-2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-(4-fluorophenyl)propanamide
CID 97120503
2-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide
CID 133453961
(1R)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(4-fluorophenyl)ethanol
CID 36790111
2-[[(5-bromo-2-pyridinyl)amino]methyl]-3-(4-fluorophenyl)propanamide
CID 133453986
2-[[(3-chloro-4-pyridinyl)amino]methyl]-3-(4-fluorophenyl)propanamide
CID 75442225
2-[[(3-cyanopyrazin-2-yl)amino]methyl]-3-(4-fluorophenyl)propanamide
CID 56826029
(2R)-2-[[(2,6-dichlorophenyl)methylamino]methyl]-3-(4-fluorophenyl)propanamide
CID 97076543
(1R)-2-[(2-amino-6-chloropyrimidin-4-yl)amino]-1-(3,4-difluorophenyl)ethanol
CID 36790047
(2S)-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propanamide
CID 95317473
6-chloro-4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 78974714
4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 18388121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide (CID 95322125) is (2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide is NC(=O)[C@H](CNc1cc(Cl)nc(N)n1)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is GZDHVLSCPADOTM-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15ClFN5O/c15-11-6-12(21-14(18)20-11)19-7-9(13(17)22)5-8-1-3-10(16)4-2-8/h1-4,6,9H,5,7H2,(H2,17,22)(H3,18,19,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide?
(2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 323.76 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 95322125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).