N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine

C12H21ClN4O — CID 80758708

IUPACN'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine
SMILESCOc1ncc(Cl)c(N(CCCN)CC(C)C)n1
InChIInChI=1S/C12H21ClN4O/c1-9(2)8-17(6-4-5-14)11-10(13)7-15-12(16-11)18-3/h7,9H,4-6,8,14H2,1-3H3
InChIKeyRWMOIIPITHDSGG-UHFFFAOYSA-N
MW272.78 g/mol
LogP1.95
Rot. Bonds7

About N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine

N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine (PubChem CID 80758708) has the molecular formula C12H21ClN4O and a molecular weight of 272.78 g/mol. Its IUPAC name is N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine
PubChem CID80758708
Molecular FormulaC12H21ClN4O
Molecular Weight272.78 g/mol
Exact Mass272.14
IUPAC NameN'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine
SMILESCOc1ncc(Cl)c(N(CCCN)CC(C)C)n1
InChIInChI=1S/C12H21ClN4O/c1-9(2)8-17(6-4-5-14)11-10(13)7-15-12(16-11)18-3/h7,9H,4-6,8,14H2,1-3H3
InChIKeyRWMOIIPITHDSGG-UHFFFAOYSA-N
XLogP1.95
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-propylpropane-1,3-diamine
CID 80758520
N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine
CID 80747253
2-[(5-chloro-2-methoxypyrimidin-4-yl)-propan-2-ylamino]ethanol
CID 80753262
2-[(5-chloro-2-methoxypyrimidin-4-yl)-propylamino]ethanol
CID 80752006
N'-(5-chloro-2-methoxypyrimidin-4-yl)-N,N'-diethylethane-1,2-diamine
CID 80753181
2-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-4-methylpentan-1-ol
CID 136532469
ethyl 2-[(5-chloro-2-methoxypyrimidin-4-yl)-ethylamino]acetate
CID 80751895
N'-(5-chloro-2-methoxypyrimidin-4-yl)-N',2,2-trimethylpropane-1,3-diamine
CID 80752001
N'-(5-chloro-2-methoxypyrimidin-4-yl)-N,N'-dimethylethane-1,2-diamine
CID 80758625
1-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]-3-methoxypropan-2-ol
CID 80711299
2-[(5-chloro-2-methoxypyrimidin-4-yl)-pentan-3-ylamino]ethanol
CID 80752118
5-chloro-4-N-ethyl-2-N-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 80774761

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine?
The IUPAC name of N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine (CID 80758708) is N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine.
What is the SMILES notation for N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine?
The canonical SMILES for N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine is COc1ncc(Cl)c(N(CCCN)CC(C)C)n1.
What is the InChIKey of N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine?
The InChIKey is RWMOIIPITHDSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O/c1-9(2)8-17(6-4-5-14)11-10(13)7-15-12(16-11)18-3/h7,9H,4-6,8,14H2,1-3H3.
What are the key properties of N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine?
N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine has a molecular weight of 272.78 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(2-methylpropyl)propane-1,3-diamine is sourced from PubChem (CID 80758708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).