(2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one

C13H18N8O — CID 56914523

IUPAC(2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2c(ncnc2N(C)C)C1)n1cnnn1
InChIInChI=1S/C13H18N8O/c1-9(21-8-16-17-18-21)13(22)20-5-4-10-11(6-20)14-7-15-12(10)19(2)3/h7-9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyJWXWSDHBALLISW-VIFPVBQESA-N
MW302.34 g/mol
LogP-0.32
Rot. Bonds3

About (2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one

(2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one (PubChem CID 56914523) has the molecular formula C13H18N8O and a molecular weight of 302.34 g/mol. Its IUPAC name is (2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one
PubChem CID56914523
Molecular FormulaC13H18N8O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name(2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CCc2c(ncnc2N(C)C)C1)n1cnnn1
InChIInChI=1S/C13H18N8O/c1-9(21-8-16-17-18-21)13(22)20-5-4-10-11(6-20)14-7-15-12(10)19(2)3/h7-9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyJWXWSDHBALLISW-VIFPVBQESA-N
XLogP-0.32
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one (CID 56914523) is (2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one is C[C@@H](C(=O)N1CCc2c(ncnc2N(C)C)C1)n1cnnn1.
What is the InChIKey of (2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one?
The InChIKey is JWXWSDHBALLISW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N8O/c1-9(21-8-16-17-18-21)13(22)20-5-4-10-11(6-20)14-7-15-12(10)19(2)3/h7-9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one?
(2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one has a molecular weight of 302.34 g/mol, XLogP of -0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 56914523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).