N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C16H16ClN5O2S — CID 110500120

IUPACN-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2cccnc2Cl)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C16H16ClN5O2S/c1-8-11-14(23)20-10(7-22(2)3)21-16(11)25-12(8)15(24)19-9-5-4-6-18-13(9)17/h4-6H,7H2,1-3H3,(H,19,24)(H,20,21,23)
InChIKeyKPZDGWSVMYESBU-UHFFFAOYSA-N
MW377.86 g/mol
LogP2.66
Rot. Bonds4

About N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110500120) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110500120
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2cccnc2Cl)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C16H16ClN5O2S/c1-8-11-14(23)20-10(7-22(2)3)21-16(11)25-12(8)15(24)19-9-5-4-6-18-13(9)17/h4-6H,7H2,1-3H3,(H,19,24)(H,20,21,23)
InChIKeyKPZDGWSVMYESBU-UHFFFAOYSA-N
XLogP2.66
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(dimethylamino)methyl]-N-(2-hydroxy-5-methylphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500034
2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502934
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500016
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500154
2-(chloromethyl)-5-methyl-N-(2-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 82064986
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502938
2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]acetic acid
CID 110496653
N-(3,5-dimethoxyphenyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500137
2-[(dimethylamino)methyl]-5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110503019
N-(2-chloro-3-pyridinyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 7250157
2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502958
2-[(dimethylamino)methyl]-N-(4-hexoxyphenyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500079

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 110500120) is N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2cccnc2Cl)sc2nc(CN(C)C)[nH]c(=O)c12.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KPZDGWSVMYESBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c1-8-11-14(23)20-10(7-22(2)3)21-16(11)25-12(8)15(24)19-9-5-4-6-18-13(9)17/h4-6H,7H2,1-3H3,(H,19,24)(H,20,21,23).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 377.86 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110500120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).