2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol

C14H18ClN5O — CID 146094090

IUPAC2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol
SMILESNc1nc(Cl)c(N)c(NCC(CO)Cc2ccccc2)n1
InChIInChI=1S/C14H18ClN5O/c15-12-11(16)13(20-14(17)19-12)18-7-10(8-21)6-9-4-2-1-3-5-9/h1-5,10,21H,6-8,16H2,(H3,17,18,19,20)
InChIKeyRQUIUNDCYDPMJF-UHFFFAOYSA-N
MW307.79 g/mol
LogP1.56
Rot. Bonds6

About 2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol

2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol (PubChem CID 146094090) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol
PubChem CID146094090
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol
SMILESNc1nc(Cl)c(N)c(NCC(CO)Cc2ccccc2)n1
InChIInChI=1S/C14H18ClN5O/c15-12-11(16)13(20-14(17)19-12)18-7-10(8-21)6-9-4-2-1-3-5-9/h1-5,10,21H,6-8,16H2,(H3,17,18,19,20)
InChIKeyRQUIUNDCYDPMJF-UHFFFAOYSA-N
XLogP1.56
TPSA110.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-3-(4-fluorophenyl)propan-1-ol
CID 51984130
1-[(5-amino-6-chloro-2-phenylpyrimidin-4-yl)amino]propan-2-ol
CID 11185047
2-benzyl-3-(cyclopropylamino)propan-1-ol
CID 117241557
(2R)-4-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-2-ethylpentan-1-ol
CID 88872287
2-[(2-amino-5-fluoropyrimidin-4-yl)amino]-3-phenylpropan-1-ol
CID 80828045
6-chloro-4-N-(2-phenylethyl)-2-propylpyrimidine-4,5-diamine
CID 82459378
2-[(2-amino-7H-purin-6-yl)amino]-3-phenylpropan-1-ol
CID 115669387
[(2S)-2-benzyl-3-hydroxypropyl] N-phenylcarbamate
CID 10979000
[(2R)-2-benzyl-3-hydroxypropyl] N-phenylcarbamate
CID 11055239
2-benzyl-3-(2,3-dichlorophenyl)propan-1-ol
CID 107310710
5-benzyl-6-chloropyrimidine-2,4-diamine
CID 45071766
2-[(1,3-benzothiazol-2-ylamino)methyl]-3-(4-fluorophenyl)propan-1-ol
CID 51114800

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol (CID 146094090) is 2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol is Nc1nc(Cl)c(N)c(NCC(CO)Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is RQUIUNDCYDPMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c15-12-11(16)13(20-14(17)19-12)18-7-10(8-21)6-9-4-2-1-3-5-9/h1-5,10,21H,6-8,16H2,(H3,17,18,19,20).
What are the key properties of 2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol?
2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 307.79 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 146094090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).