2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C19H20N6O4S — CID 90791123

IUPAC2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)CCNC(=O)c1cc2c(C(N=O)c3ccc4c(c3)OCO4)nc(N)nc2s1
InChIInChI=1S/C19H20N6O4S/c1-25(2)6-5-21-17(26)14-8-11-16(22-19(20)23-18(11)30-14)15(24-27)10-3-4-12-13(7-10)29-9-28-12/h3-4,7-8,15H,5-6,9H2,1-2H3,(H,21,26)(H2,20,22,23)
InChIKeySGAAXIMSQFFWSL-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.15
Rot. Bonds7

About 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 90791123) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID90791123
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)CCNC(=O)c1cc2c(C(N=O)c3ccc4c(c3)OCO4)nc(N)nc2s1
InChIInChI=1S/C19H20N6O4S/c1-25(2)6-5-21-17(26)14-8-11-16(22-19(20)23-18(11)30-14)15(24-27)10-3-4-12-13(7-10)29-9-28-12/h3-4,7-8,15H,5-6,9H2,1-2H3,(H,21,26)(H2,20,22,23)
InChIKeySGAAXIMSQFFWSL-UHFFFAOYSA-N
XLogP2.15
TPSA132.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91443210
ethyl 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 91480217
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 11606151
2-amino-N-ethyl-4-[nitroso(pyridin-3-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 91001042
2-amino-N-[2-(dimethylamino)ethyl]-4-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11359791
2-amino-4-[C-(1,3-benzodioxol-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethoxy]carbonimidoyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 73039320
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-methoxycarbonimidoyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11603685
2-amino-4-(1,3-benzodioxole-5-carboximidoyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 88961492
2-amino-4-[(Z)-C-(1,3-benzodioxol-5-yl)-N-(2-pyrrolidin-1-ylethoxy)carbonimidoyl]-N-(2-methoxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11555319
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
5-N-(1,3-benzodioxol-5-yl)-3-N-[2-(dimethylamino)ethyl]pyridine-3,5-dicarboxamide
CID 109104153
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]-4-methylpentanamide
CID 110374416

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 90791123) is 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is CN(C)CCNC(=O)c1cc2c(C(N=O)c3ccc4c(c3)OCO4)nc(N)nc2s1.
What is the InChIKey of 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SGAAXIMSQFFWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c1-25(2)6-5-21-17(26)14-8-11-16(22-19(20)23-18(11)30-14)15(24-27)10-3-4-12-13(7-10)29-9-28-12/h3-4,7-8,15H,5-6,9H2,1-2H3,(H,21,26)(H2,20,22,23).
What are the key properties of 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 428.47 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1,3-benzodioxol-5-yl(nitroso)methyl]-N-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 90791123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).