N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C30H31FN4O — CID 46072356

IUPACN-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(Cc2cc(C)ccc2F)CC3)cc1
InChIInChI=1S/C30H31FN4O/c1-21-9-12-25(13-10-21)36-29-26-20-35(19-24-17-22(2)11-14-27(24)31)16-15-28(26)32-30(33-29)34(3)18-23-7-5-4-6-8-23/h4-14,17H,15-16,18-20H2,1-3H3
InChIKeySSULGTAAJZSAOO-UHFFFAOYSA-N
MW482.60 g/mol
LogP6.22
Rot. Bonds7

About N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 46072356) has the molecular formula C30H31FN4O and a molecular weight of 482.60 g/mol. Its IUPAC name is N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID46072356
Molecular FormulaC30H31FN4O
Molecular Weight482.60 g/mol
Exact Mass482.25
IUPAC NameN-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(Cc2cc(C)ccc2F)CC3)cc1
InChIInChI=1S/C30H31FN4O/c1-21-9-12-25(13-10-21)36-29-26-20-35(19-24-17-22(2)11-14-27(24)31)16-15-28(26)32-30(33-29)34(3)18-23-7-5-4-6-8-23/h4-14,17H,15-16,18-20H2,1-3H3
InChIKeySSULGTAAJZSAOO-UHFFFAOYSA-N
XLogP6.22
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 46072356) is N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2CN(Cc2cc(C)ccc2F)CC3)cc1.
What is the InChIKey of N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is SSULGTAAJZSAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O/c1-21-9-12-25(13-10-21)36-29-26-20-35(19-24-17-22(2)11-14-27(24)31)16-15-28(26)32-30(33-29)34(3)18-23-7-5-4-6-8-23/h4-14,17H,15-16,18-20H2,1-3H3.
What are the key properties of N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 482.60 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-4-(4-methylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 46072356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).