propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C18H19N5O5S — CID 23993203

IUPACpropan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(O)c([N+](=O)[O-])c2)c2c(nc(=S)[nH]c2N)N1
InChIInChI=1S/C18H19N5O5S/c1-7(2)28-17(25)12-8(3)20-16-14(15(19)21-18(29)22-16)13(12)9-4-5-11(24)10(6-9)23(26)27/h4-7,13,24H,1-3H3,(H4,19,20,21,22,29)
InChIKeyDWRYEHMWCKVKFW-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.12
Rot. Bonds4

About propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23993203) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID23993203
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC Namepropan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(O)c([N+](=O)[O-])c2)c2c(nc(=S)[nH]c2N)N1
InChIInChI=1S/C18H19N5O5S/c1-7(2)28-17(25)12-8(3)20-16-14(15(19)21-18(29)22-16)13(12)9-4-5-11(24)10(6-9)23(26)27/h4-7,13,24H,1-3H3,(H4,19,20,21,22,29)
InChIKeyDWRYEHMWCKVKFW-UHFFFAOYSA-N
XLogP3.12
TPSA156.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23739571
propan-2-yl 4-amino-7-methyl-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23856656
methyl 4-amino-5-(3,4-dimethoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23848608
methyl 4-amino-5-(4-methoxyphenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23795952
propan-2-yl 2-amino-7-methyl-5-(2-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135464272
methyl 4-amino-5-(3-chlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23800259
benzyl 4-amino-7-methyl-5-(4-methylphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23912232
methyl 4-amino-5-(2,6-dichlorophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23794136
propan-2-yl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652465
methyl 4-amino-7-methyl-5-(3-phenylmethoxyphenyl)-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23911991
propan-2-yl 7-methyl-5-(4-methylphenyl)-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135505889
methyl 4-amino-5-(3-hydroxyphenyl)-7-methyl-2-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23851017

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23993203) is propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(O)c([N+](=O)[O-])c2)c2c(nc(=S)[nH]c2N)N1.
What is the InChIKey of propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DWRYEHMWCKVKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-7(2)28-17(25)12-8(3)20-16-14(15(19)21-18(29)22-16)13(12)9-4-5-11(24)10(6-9)23(26)27/h4-7,13,24H,1-3H3,(H4,19,20,21,22,29).
What are the key properties of propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-amino-5-(4-hydroxy-3-nitrophenyl)-7-methyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23993203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).