ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile

C15H24N4 — CID 176926740

IUPACethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile
SMILESCC.Cc1nc2c(c(C(C)C)n1)CN(CC#N)CC2
InChIInChI=1S/C13H18N4.C2H6/c1-9(2)13-11-8-17(7-5-14)6-4-12(11)15-10(3)16-13;1-2/h9H,4,6-8H2,1-3H3;1-2H3
InChIKeyATKNBBPVCTWAMF-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.82
Rot. Bonds2

About ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile

ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile (PubChem CID 176926740) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile.

Molecular Properties

Compound Nameethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile
PubChem CID176926740
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC Nameethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile
SMILESCC.Cc1nc2c(c(C(C)C)n1)CN(CC#N)CC2
InChIInChI=1S/C13H18N4.C2H6/c1-9(2)13-11-8-17(7-5-14)6-4-12(11)15-10(3)16-13;1-2/h9H,4,6-8H2,1-3H3;1-2H3
InChIKeyATKNBBPVCTWAMF-UHFFFAOYSA-N
XLogP2.82
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile?
The IUPAC name of ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile (CID 176926740) is ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile.
What is the SMILES notation for ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile?
The canonical SMILES for ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile is CC.Cc1nc2c(c(C(C)C)n1)CN(CC#N)CC2.
What is the InChIKey of ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile?
The InChIKey is ATKNBBPVCTWAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4.C2H6/c1-9(2)13-11-8-17(7-5-14)6-4-12(11)15-10(3)16-13;1-2/h9H,4,6-8H2,1-3H3;1-2H3.
What are the key properties of ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile?
ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile has a molecular weight of 260.38 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methyl-4-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)acetonitrile is sourced from PubChem (CID 176926740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).