N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine

C14H11ClN4O3S — CID 142684119

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3sc([N+](=O)[O-])cc23)cc1Cl
InChIInChI=1S/C14H11ClN4O3S/c1-22-11-3-2-8(4-10(11)15)6-16-13-9-5-12(19(20)21)23-14(9)18-7-17-13/h2-5,7H,6H2,1H3,(H,16,17,18)
InChIKeyIMIKQRZMVORDDK-UHFFFAOYSA-N
MW350.79 g/mol
LogP3.87
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine (PubChem CID 142684119) has the molecular formula C14H11ClN4O3S and a molecular weight of 350.79 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine
PubChem CID142684119
Molecular FormulaC14H11ClN4O3S
Molecular Weight350.79 g/mol
Exact Mass350.02
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3sc([N+](=O)[O-])cc23)cc1Cl
InChIInChI=1S/C14H11ClN4O3S/c1-22-11-3-2-8(4-10(11)15)6-16-13-9-5-12(19(20)21)23-14(9)18-7-17-13/h2-5,7H,6H2,1H3,(H,16,17,18)
InChIKeyIMIKQRZMVORDDK-UHFFFAOYSA-N
XLogP3.87
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 53.87
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

4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289718
N-[(3-chloro-4-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
CID 141056385
N-(2,2-diphenylethyl)-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 146096742
6-chloro-5-methoxy-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106194851
2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460536
N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 18460015
N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid
CID 67554009
N-[(3,4-dimethoxyphenyl)methyl]-7,8-dimethoxyquinazolin-4-amine
CID 90489034
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
N-[4-[(3-chloro-4-methoxyphenyl)methylamino]-8-(2-hydroxyethyl)-7-methoxyquinazolin-6-yl]methanesulfonamide
CID 24810344
4-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]butanoic acid
CID 18378875
ethyl 1-[4-[(3,4-dichlorophenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 23289723

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine (CID 142684119) is N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3sc([N+](=O)[O-])cc23)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine?
The InChIKey is IMIKQRZMVORDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3S/c1-22-11-3-2-8(4-10(11)15)6-16-13-9-5-12(19(20)21)23-14(9)18-7-17-13/h2-5,7H,6H2,1H3,(H,16,17,18).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine has a molecular weight of 350.79 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrothieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142684119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).