N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine

C23H28N4OS — CID 145497735

IUPACN-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine
SMILESCCOc1ccccc1-c1cc(Nc2cccc(CSNC(C)(C)C)c2)ncn1
InChIInChI=1S/C23H28N4OS/c1-5-28-21-12-7-6-11-19(21)20-14-22(25-16-24-20)26-18-10-8-9-17(13-18)15-29-27-23(2,3)4/h6-14,16,27H,5,15H2,1-4H3,(H,24,25,26)
InChIKeyBVCISQDFORNZON-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.82
Rot. Bonds8

About N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine

N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine (PubChem CID 145497735) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine
PubChem CID145497735
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC NameN-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine
SMILESCCOc1ccccc1-c1cc(Nc2cccc(CSNC(C)(C)C)c2)ncn1
InChIInChI=1S/C23H28N4OS/c1-5-28-21-12-7-6-11-19(21)20-14-22(25-16-24-20)26-18-10-8-9-17(13-18)15-29-27-23(2,3)4/h6-14,16,27H,5,15H2,1-4H3,(H,24,25,26)
InChIKeyBVCISQDFORNZON-UHFFFAOYSA-N
XLogP5.82
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine (CID 145497735) is N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine is CCOc1ccccc1-c1cc(Nc2cccc(CSNC(C)(C)C)c2)ncn1.
What is the InChIKey of N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine?
The InChIKey is BVCISQDFORNZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-5-28-21-12-7-6-11-19(21)20-14-22(25-16-24-20)26-18-10-8-9-17(13-18)15-29-27-23(2,3)4/h6-14,16,27H,5,15H2,1-4H3,(H,24,25,26).
What are the key properties of N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine?
N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine has a molecular weight of 408.57 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 145497735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).