tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate

C21H31N5O4S — CID 110498255

IUPACtert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCc1c(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C21H31N5O4S/c1-13-15-17(27)22-14(12-24(5)6)23-18(15)31-16(13)19(28)25-8-7-9-26(11-10-25)20(29)30-21(2,3)4/h7-12H2,1-6H3,(H,22,23,27)
InChIKeyMPXJDEQQVZNKDF-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate (PubChem CID 110498255) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate
PubChem CID110498255
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Nametert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate
SMILESCc1c(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)sc2nc(CN(C)C)[nH]c(=O)c12
InChIInChI=1S/C21H31N5O4S/c1-13-15-17(27)22-14(12-24(5)6)23-18(15)31-16(13)19(28)25-8-7-9-26(11-10-25)20(29)30-21(2,3)4/h7-12H2,1-6H3,(H,22,23,27)
InChIKeyMPXJDEQQVZNKDF-UHFFFAOYSA-N
XLogP2.44
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(dimethylamino)methyl]-5-methyl-6-[4-(3-methylphenyl)piperazine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 110498198
tert-butyl 4-(3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carboxylate
CID 31517500
2-benzyl-5-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24625264
2-[(dimethylamino)methyl]-N-ethyl-N-(2-hydroxyethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110498230
propan-2-yl 2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42839826
methyl 2-[[cycloheptyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16577817
2-[(dimethylamino)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496691
tert-butyl 3-(3,4-difluorophenyl)-4-[2-[(2,5-dimethylphenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]piperazine-1-carboxylate
CID 166345201
2-[[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]amino]butanedioic acid
CID 110496717
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502946
2-[(dimethylamino)methyl]-5-methyl-4-oxo-N-(1,3-thiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110502934
2-[(dimethylamino)methyl]-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 110500154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate (CID 110498255) is tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate is Cc1c(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)sc2nc(CN(C)C)[nH]c(=O)c12.
What is the InChIKey of tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate?
The InChIKey is MPXJDEQQVZNKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-13-15-17(27)22-14(12-24(5)6)23-18(15)31-16(13)19(28)25-8-7-9-26(11-10-25)20(29)30-21(2,3)4/h7-12H2,1-6H3,(H,22,23,27).
What are the key properties of tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(dimethylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110498255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).