4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile

C16H24ClN5 — CID 142595126

IUPAC4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile
SMILESCCCN(CC(C)CC#N)c1nc(Cl)nc2c1CCN(C)C2
InChIInChI=1S/C16H24ClN5/c1-4-8-22(10-12(2)5-7-18)15-13-6-9-21(3)11-14(13)19-16(17)20-15/h12H,4-6,8-11H2,1-3H3
InChIKeyOVLNLDDIEGQLPN-UHFFFAOYSA-N
MW321.86 g/mol
LogP2.88
Rot. Bonds6

About 4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile

4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile (PubChem CID 142595126) has the molecular formula C16H24ClN5 and a molecular weight of 321.86 g/mol. Its IUPAC name is 4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile
PubChem CID142595126
Molecular FormulaC16H24ClN5
Molecular Weight321.86 g/mol
Exact Mass321.17
IUPAC Name4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile
SMILESCCCN(CC(C)CC#N)c1nc(Cl)nc2c1CCN(C)C2
InChIInChI=1S/C16H24ClN5/c1-4-8-22(10-12(2)5-7-18)15-13-6-9-21(3)11-14(13)19-16(17)20-15/h12H,4-6,8-11H2,1-3H3
InChIKeyOVLNLDDIEGQLPN-UHFFFAOYSA-N
XLogP2.88
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile?
The IUPAC name of 4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile (CID 142595126) is 4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile.
What is the SMILES notation for 4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile?
The canonical SMILES for 4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile is CCCN(CC(C)CC#N)c1nc(Cl)nc2c1CCN(C)C2.
What is the InChIKey of 4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile?
The InChIKey is OVLNLDDIEGQLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5/c1-4-8-22(10-12(2)5-7-18)15-13-6-9-21(3)11-14(13)19-16(17)20-15/h12H,4-6,8-11H2,1-3H3.
What are the key properties of 4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile?
4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile has a molecular weight of 321.86 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-propylamino]-3-methylbutanenitrile is sourced from PubChem (CID 142595126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).