N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine

C24H25N5OS — CID 174001026

IUPACN-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine
SMILESC/N=C/C(=CN)SNc1nc(Oc2ccccc2C)cc(C2CC2c2ccccc2)n1
InChIInChI=1S/C24H25N5OS/c1-16-8-6-7-11-22(16)30-23-13-21(20-12-19(20)17-9-4-3-5-10-17)27-24(28-23)29-31-18(14-25)15-26-2/h3-11,13-15,19-20H,12,25H2,1-2H3,(H,27,28,29)/b18-14?,26-15+
InChIKeyNQMJJIANFFAWSD-RADDMKFVSA-N
MW431.57 g/mol
LogP5.41
Rot. Bonds8

About N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine

N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine (PubChem CID 174001026) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine
PubChem CID174001026
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC NameN-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine
SMILESC/N=C/C(=CN)SNc1nc(Oc2ccccc2C)cc(C2CC2c2ccccc2)n1
InChIInChI=1S/C24H25N5OS/c1-16-8-6-7-11-22(16)30-23-13-21(20-12-19(20)17-9-4-3-5-10-17)27-24(28-23)29-31-18(14-25)15-26-2/h3-11,13-15,19-20H,12,25H2,1-2H3,(H,27,28,29)/b18-14?,26-15+
InChIKeyNQMJJIANFFAWSD-RADDMKFVSA-N
XLogP5.41
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine?
The IUPAC name of N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine (CID 174001026) is N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine?
The canonical SMILES for N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine is C/N=C/C(=CN)SNc1nc(Oc2ccccc2C)cc(C2CC2c2ccccc2)n1.
What is the InChIKey of N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine?
The InChIKey is NQMJJIANFFAWSD-RADDMKFVSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-16-8-6-7-11-22(16)30-23-13-21(20-12-19(20)17-9-4-3-5-10-17)27-24(28-23)29-31-18(14-25)15-26-2/h3-11,13-15,19-20H,12,25H2,1-2H3,(H,27,28,29)/b18-14?,26-15+.
What are the key properties of N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine?
N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine has a molecular weight of 431.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyliminoprop-1-en-2-yl)sulfanyl-4-(2-methylphenoxy)-6-(2-phenylcyclopropyl)pyrimidin-2-amine is sourced from PubChem (CID 174001026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).