3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile

C13H19N5 — CID 80956049

IUPAC3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCCNc1cc(N(C)CCC#N)nc(C2CC2)n1
InChIInChI=1S/C13H19N5/c1-3-15-11-9-12(18(2)8-4-7-14)17-13(16-11)10-5-6-10/h9-10H,3-6,8H2,1-2H3,(H,15,16,17)
InChIKeyPKOVQKYYUJDHRW-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.14
Rot. Bonds6

About 3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile

3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 80956049) has the molecular formula C13H19N5 and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile
PubChem CID80956049
Molecular FormulaC13H19N5
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCCNc1cc(N(C)CCC#N)nc(C2CC2)n1
InChIInChI=1S/C13H19N5/c1-3-15-11-9-12(18(2)8-4-7-14)17-13(16-11)10-5-6-10/h9-10H,3-6,8H2,1-2H3,(H,15,16,17)
InChIKeyPKOVQKYYUJDHRW-UHFFFAOYSA-N
XLogP2.14
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-4-N-[2-(dimethylamino)ethyl]-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 80958227
3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]-2-methylpropanenitrile
CID 80962023
2-cyclopropyl-6-N-ethyl-4-N-methyl-4-N-(2-propan-2-yloxyethyl)pyrimidine-4,6-diamine
CID 81068249
4-N-benzyl-2-cyclopropyl-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 80949319
4-N-butyl-2-cyclopropyl-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80955798
3-[(2-cyclopropyl-6-hydrazinylpyrimidin-4-yl)-ethylamino]propanenitrile
CID 80964347
4-N-butan-2-yl-2-cyclopropyl-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 80967225
2-cyclopropyl-4-N-[3-(dimethylamino)propyl]-4-N-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80959411
4-N-[(4-bromothiophen-2-yl)methyl]-2-cyclopropyl-6-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 80961694
3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]propanenitrile
CID 133370479
2-cyclopropyl-6-N-ethyl-4-N-methyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80967419
2-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-propylamino]ethanol
CID 80961332

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile (CID 80956049) is 3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile is CCNc1cc(N(C)CCC#N)nc(C2CC2)n1.
What is the InChIKey of 3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is PKOVQKYYUJDHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5/c1-3-15-11-9-12(18(2)8-4-7-14)17-13(16-11)10-5-6-10/h9-10H,3-6,8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile?
3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 245.33 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyclopropyl-6-(ethylamino)pyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 80956049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).