2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C17H20BrN3 — CID 114742877

IUPAC2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)c1nc(Cc2ccccc2Br)nc2c1CCNC2
InChIInChI=1S/C17H20BrN3/c1-11(2)17-13-7-8-19-10-15(13)20-16(21-17)9-12-5-3-4-6-14(12)18/h3-6,11,19H,7-10H2,1-2H3
InChIKeyIKYOUEOMPOJXDT-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.60
Rot. Bonds3

About 2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114742877) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114742877
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC Name2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)c1nc(Cc2ccccc2Br)nc2c1CCNC2
InChIInChI=1S/C17H20BrN3/c1-11(2)17-13-7-8-19-10-15(13)20-16(21-17)9-12-5-3-4-6-14(12)18/h3-6,11,19H,7-10H2,1-2H3
InChIKeyIKYOUEOMPOJXDT-UHFFFAOYSA-N
XLogP3.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114742877) is 2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CC(C)c1nc(Cc2ccccc2Br)nc2c1CCNC2.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is IKYOUEOMPOJXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c1-11(2)17-13-7-8-19-10-15(13)20-16(21-17)9-12-5-3-4-6-14(12)18/h3-6,11,19H,7-10H2,1-2H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 346.27 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114742877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).