2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide

C18H21N7O6S — CID 154963242

IUPAC2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(OCCNS(C)(=O)=O)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C18H21N7O6S/c1-25-16(27)11-4-5-12(31-7-6-22-32(3,28)29)14(30-2)13(11)23-18(25)24-15(26)10-8-20-17(19)21-9-10/h4-5,8-9,22H,6-7H2,1-3H3,(H2,19,20,21)(H,23,24,26)
InChIKeyBBPFQBIUKODLKE-UHFFFAOYSA-N
MW463.48 g/mol
LogP-0.51
Rot. Bonds8

About 2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide

2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (PubChem CID 154963242) has the molecular formula C18H21N7O6S and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
PubChem CID154963242
Molecular FormulaC18H21N7O6S
Molecular Weight463.48 g/mol
Exact Mass463.13
IUPAC Name2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
SMILESCOc1c(OCCNS(C)(=O)=O)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)nc12
InChIInChI=1S/C18H21N7O6S/c1-25-16(27)11-4-5-12(31-7-6-22-32(3,28)29)14(30-2)13(11)23-18(25)24-15(26)10-8-20-17(19)21-9-10/h4-5,8-9,22H,6-7H2,1-3H3,(H2,19,20,21)(H,23,24,26)
InChIKeyBBPFQBIUKODLKE-UHFFFAOYSA-N
XLogP-0.51
TPSA180.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[8-methoxy-3-methyl-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 154963229
2-amino-N-(8-methoxy-3-methyl-4-oxo-7-phenylmethoxyquinazolin-2-yl)pyrimidine-5-carboxamide
CID 154973811
2-amino-N-[8-methoxy-3-methyl-7-[2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)ethoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 162701360
2-amino-N-[8-methoxy-3-methyl-7-[2-[(2R)-4-methylmorpholin-2-yl]ethoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 162701405
2-amino-N-(7-ethoxy-3-ethyl-8-methoxy-4-oxoquinazolin-2-yl)pyrimidine-5-carboxamide
CID 166812233
2-amino-N-[3-ethyl-7-(2-isocyanoethoxy)-8-methoxy-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 162701278
2-amino-N-[3-cyclopropyl-8-methoxy-7-[2-(methylamino)-2-oxoethoxy]-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide
CID 154973796
2-amino-N-[5-methoxy-2-methyl-6-(3-morpholin-4-ylpropoxy)-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
CID 154973696
5-amino-N-[3-ethyl-8-methoxy-7-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-2-yl]pyrazine-2-carboxamide
CID 162701391
2-amino-N-[6-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]-5-methoxy-2-methyl-1-oxoisoquinolin-3-yl]pyrimidine-5-carboxamide
CID 154973837
N-[8-[3-(methanesulfonamido)propoxy]-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyridine-3-carboxamide
CID 135870810
2-amino-N-(16-ethyl-17-oxo-2,11-dioxa-14,16-diazatricyclo[10.8.0.013,18]icosa-1(12),13(18),14,19-tetraen-15-yl)pyrimidine-5-carboxamide
CID 154973715

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide (CID 154963242) is 2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is COc1c(OCCNS(C)(=O)=O)ccc2c(=O)n(C)c(NC(=O)c3cnc(N)nc3)nc12.
What is the InChIKey of 2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
The InChIKey is BBPFQBIUKODLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O6S/c1-25-16(27)11-4-5-12(31-7-6-22-32(3,28)29)14(30-2)13(11)23-18(25)24-15(26)10-8-20-17(19)21-9-10/h4-5,8-9,22H,6-7H2,1-3H3,(H2,19,20,21)(H,23,24,26).
What are the key properties of 2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide?
2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide has a molecular weight of 463.48 g/mol, XLogP of -0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[7-[2-(methanesulfonamido)ethoxy]-8-methoxy-3-methyl-4-oxoquinazolin-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 154963242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).