3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile

C10H14ClN5 — CID 80735514

IUPAC3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1cc(Cl)nc(N)n1
InChIInChI=1S/C10H14ClN5/c1-7(2)16(5-3-4-12)9-6-8(11)14-10(13)15-9/h6-7H,3,5H2,1-2H3,(H2,13,14,15)
InChIKeyVUDDDKIDQZDPNH-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.84
Rot. Bonds4

About 3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile

3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile (PubChem CID 80735514) has the molecular formula C10H14ClN5 and a molecular weight of 239.71 g/mol. Its IUPAC name is 3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
PubChem CID80735514
Molecular FormulaC10H14ClN5
Molecular Weight239.71 g/mol
Exact Mass239.09
IUPAC Name3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1cc(Cl)nc(N)n1
InChIInChI=1S/C10H14ClN5/c1-7(2)16(5-3-4-12)9-6-8(11)14-10(13)15-9/h6-7H,3,5H2,1-2H3,(H2,13,14,15)
InChIKeyVUDDDKIDQZDPNH-UHFFFAOYSA-N
XLogP1.84
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-Diamino-6-chloropyrimidine
CID 67432
n4-Butyl-6-chloropyrimidine-2,4-diamine
CID 229862
6-Chloro-N~4~,N~4~-diethylpyrimidine-2,4-diamine
CID 1484287
4-Chloro-6-(pyrrolidin-1-yl)pyrimidin-2-amine
CID 1481938
Ethymidine
CID 96014
6-Chloro-2-methylpyrimidin-4-amine
CID 286754
2,4-Pyrimidinediamine, 6-chloro-N,N,N',N'-tetramethyl-
CID 136757
4-Chloro-6-(isopropylamino)pyrimidine
CID 21749030
2,6-Dichloro-N,N-dimethylpyrimidin-4-amine
CID 15438693
6-chloro-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 13151078
6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-4-amine
CID 13151080
6-Chloro-N2,N2-dimethylpyrimidine-2,4-diamine
CID 13413764

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile (CID 80735514) is 3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)c1cc(Cl)nc(N)n1.
What is the InChIKey of 3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
The InChIKey is VUDDDKIDQZDPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5/c1-7(2)16(5-3-4-12)9-6-8(11)14-10(13)15-9/h6-7H,3,5H2,1-2H3,(H2,13,14,15).
What are the key properties of 3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile?
3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile has a molecular weight of 239.71 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 80735514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).