4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine

C26H31N5 — CID 58217537

IUPAC4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cc(C)cc(Nc2ncc(C)c(Nc3ccc4c(c3)CCN(CC3CC3)C4)n2)c1
InChIInChI=1S/C26H31N5/c1-17-10-18(2)12-24(11-17)29-26-27-14-19(3)25(30-26)28-23-7-6-22-16-31(15-20-4-5-20)9-8-21(22)13-23/h6-7,10-14,20H,4-5,8-9,15-16H2,1-3H3,(H2,27,28,29,30)
InChIKeyPGCWLWQCFBSAPR-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.66
Rot. Bonds6

About 4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine

4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine (PubChem CID 58217537) has the molecular formula C26H31N5 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
PubChem CID58217537
Molecular FormulaC26H31N5
Molecular Weight413.57 g/mol
Exact Mass413.26
IUPAC Name4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cc(C)cc(Nc2ncc(C)c(Nc3ccc4c(c3)CCN(CC3CC3)C4)n2)c1
InChIInChI=1S/C26H31N5/c1-17-10-18(2)12-24(11-17)29-26-27-14-19(3)25(30-26)28-23-7-6-22-16-31(15-20-4-5-20)9-8-21(22)13-23/h6-7,10-14,20H,4-5,8-9,15-16H2,1-3H3,(H2,27,28,29,30)
InChIKeyPGCWLWQCFBSAPR-UHFFFAOYSA-N
XLogP5.66
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine (CID 58217537) is 4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine is Cc1cc(C)cc(Nc2ncc(C)c(Nc3ccc4c(c3)CCN(CC3CC3)C4)n2)c1.
What is the InChIKey of 4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is PGCWLWQCFBSAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5/c1-17-10-18(2)12-24(11-17)29-26-27-14-19(3)25(30-26)28-23-7-6-22-16-31(15-20-4-5-20)9-8-21(22)13-23/h6-7,10-14,20H,4-5,8-9,15-16H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine?
4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 413.57 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-N-(3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 58217537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).