7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine

C14H17N3 — CID 90980384

IUPAC7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine
SMILESC1=NCC2CCN(Cc3ccccc3)C=C2N1
InChIInChI=1S/C14H17N3/c1-2-4-12(5-3-1)9-17-7-6-13-8-15-11-16-14(13)10-17/h1-5,10-11,13H,6-9H2,(H,15,16)
InChIKeyOPNMUBNQOSPIFX-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.98
Rot. Bonds2

About 7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine

7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine (PubChem CID 90980384) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine
PubChem CID90980384
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine
SMILESC1=NCC2CCN(Cc3ccccc3)C=C2N1
InChIInChI=1S/C14H17N3/c1-2-4-12(5-3-1)9-17-7-6-13-8-15-11-16-14(13)10-17/h1-5,10-11,13H,6-9H2,(H,15,16)
InChIKeyOPNMUBNQOSPIFX-UHFFFAOYSA-N
XLogP1.98
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-benzyl-3,4a,5,6-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 175687237
2-benzyl-9-chloro-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine
CID 10543026
2-benzyl-8-fluoro-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine
CID 10541833
2-benzyl-9-methoxy-4,4a,5,6-tetrahydro-3H-benzo[c][2,6]naphthyridine
CID 10804604
1-benzyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine
CID 141321764
1-benzyl-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 42165171
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-(1-benzylpyrrolidin-3-yl)pyridine
CID 11085844
1-benzyl-4-methyl-3,4-dihydro-2H-pyridine
CID 59011780
2-benzyl-9-fluoro-3,4,4a,6-tetrahydrobenzo[c][2,6]naphthyridin-5-one
CID 10733595
2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]acetic acid
CID 56717514
1-benzyl-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42479344

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine (CID 90980384) is 7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine is C1=NCC2CCN(Cc3ccccc3)C=C2N1.
What is the InChIKey of 7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine?
The InChIKey is OPNMUBNQOSPIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-2-4-12(5-3-1)9-17-7-6-13-8-15-11-16-14(13)10-17/h1-5,10-11,13H,6-9H2,(H,15,16).
What are the key properties of 7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine?
7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine has a molecular weight of 227.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4,4a,5,6-tetrahydro-1H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 90980384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).