1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

C19H18N4OS — CID 71570062

IUPAC1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCOc1ccc2c(c1)sc1c(Nc3ccc(N(C)C)cc3)ncnc12
InChIInChI=1S/C19H18N4OS/c1-23(2)13-6-4-12(5-7-13)22-19-18-17(20-11-21-19)15-9-8-14(24-3)10-16(15)25-18/h4-11H,1-3H3,(H,20,21,22)
InChIKeyWXNVLFNVJBLEMG-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.66
Rot. Bonds4

About 1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine

1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (PubChem CID 71570062) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
PubChem CID71570062
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
SMILESCOc1ccc2c(c1)sc1c(Nc3ccc(N(C)C)cc3)ncnc12
InChIInChI=1S/C19H18N4OS/c1-23(2)13-6-4-12(5-7-13)22-19-18-17(20-11-21-19)15-9-8-14(24-3)10-16(15)25-18/h4-11H,1-3H3,(H,20,21,22)
InChIKeyWXNVLFNVJBLEMG-UHFFFAOYSA-N
XLogP4.66
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Benzothieno[3,2-d]pyrimidine deriv. 72
CID 5328420
Benzothieno[3,2-d]pyrimidine deriv. 66
CID 5328414
Benzothieno[3,2-d]pyrimidine deriv. 69
CID 5328417
Benzothieno[3,2-d]pyrimidine deriv. 73
CID 5328421
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164615715
N*2*-(4-Methoxy-2-methyl-phenyl)-N*4*-methyl-N*4*-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 10474673
N-(4-methoxyphenyl)-N-methyl-2-phenylthieno[3,2-d]pyrimidin-4-amine
CID 16666964
(6-Benzo[b]thiophen-2-yl-2-methoxy-pyrimidin-4-yl)-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 53323184
7-methoxy-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 57391034
7-Methoxy-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 57394550
7-methoxy-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 57402512
N-(4-methoxyphenyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 705975

Frequently Asked Questions

What is the IUPAC name of 1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine (CID 71570062) is 1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is COc1ccc2c(c1)sc1c(Nc3ccc(N(C)C)cc3)ncnc12.
What is the InChIKey of 1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
The InChIKey is WXNVLFNVJBLEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-23(2)13-6-4-12(5-7-13)22-19-18-17(20-11-21-19)15-9-8-14(24-3)10-16(15)25-18/h4-11H,1-3H3,(H,20,21,22).
What are the key properties of 1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine?
1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine has a molecular weight of 350.45 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-methoxy-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 71570062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).