3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile

C12H18ClN5 — CID 80810662

IUPAC3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
SMILESCCCNc1ncc(Cl)c(N(C)CC(C)C#N)n1
InChIInChI=1S/C12H18ClN5/c1-4-5-15-12-16-7-10(13)11(17-12)18(3)8-9(2)6-14/h7,9H,4-5,8H2,1-3H3,(H,15,16,17)
InChIKeyQMDYECCWYPWPNL-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.55
Rot. Bonds6

About 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile

3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile (PubChem CID 80810662) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
PubChem CID80810662
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC Name3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
SMILESCCCNc1ncc(Cl)c(N(C)CC(C)C#N)n1
InChIInChI=1S/C12H18ClN5/c1-4-5-15-12-16-7-10(13)11(17-12)18(3)8-9(2)6-14/h7,9H,4-5,8H2,1-3H3,(H,15,16,17)
InChIKeyQMDYECCWYPWPNL-UHFFFAOYSA-N
XLogP2.55
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80809891
3-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]-methylamino]-2-methylpropanenitrile
CID 102757278
1-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-3-methoxypropan-2-ol
CID 80810389
3-[[5-bromo-2-(propylamino)pyrimidin-4-yl]-ethylamino]-2-methylpropanenitrile
CID 80806926
5-chloro-4-N-methyl-4-N-(4-methylpentan-2-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80810330
5-chloro-4-N-[3-(dimethylamino)propyl]-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80846421
5-chloro-2-N,4-N,4-N-tripropylpyrimidine-2,4-diamine
CID 80764996
5-chloro-4-N-methyl-2-N-propyl-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
CID 80828144
N-(2-cyanopropyl)-N-methyl-2-(propylamino)pyrimidine-5-sulfonamide
CID 62159264
5-chloro-4-N-methyl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80838918
3-[[2,5-dimethyl-6-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80811510
5-chloro-4-N-(2-methoxyphenyl)-4-N-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80796240

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile (CID 80810662) is 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile is CCCNc1ncc(Cl)c(N(C)CC(C)C#N)n1.
What is the InChIKey of 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
The InChIKey is QMDYECCWYPWPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c1-4-5-15-12-16-7-10(13)11(17-12)18(3)8-9(2)6-14/h7,9H,4-5,8H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile?
3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile has a molecular weight of 267.76 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(propylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 80810662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).