N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C18H18N4O3S — CID 3707688

IUPACN-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3sc4c(c23)CC(C)CC4)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O3S/c1-10-3-6-15-12(7-10)16-17(19-9-20-18(16)26-15)21-13-5-4-11(25-2)8-14(13)22(23)24/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,20,21)
InChIKeyAYDQQBKSWSOOBT-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.48
Rot. Bonds4

About N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 3707688) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID3707688
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3sc4c(c23)CC(C)CC4)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O3S/c1-10-3-6-15-12(7-10)16-17(19-9-20-18(16)26-15)21-13-5-4-11(25-2)8-14(13)22(23)24/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,20,21)
InChIKeyAYDQQBKSWSOOBT-UHFFFAOYSA-N
XLogP4.48
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544
4-N,4-N-dimethyl-1-N-[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 703082
N-(4-methoxy-2-nitrophenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 3743434
methyl 2-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 3507517
methyl 4-chloro-3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011889
N-(2-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010544
(6S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1324677
(7R)-7-methyl-N-(4-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1190795
6-methyl-N-quinolin-6-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3734031
N-(4-hexoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21012205

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 3707688) is N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is COc1ccc(Nc2ncnc3sc4c(c23)CC(C)CC4)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AYDQQBKSWSOOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-10-3-6-15-12(7-10)16-17(19-9-20-18(16)26-15)21-13-5-4-11(25-2)8-14(13)22(23)24/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,20,21).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 370.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 3707688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).