4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C20H19N5O5S — CID 4207442

IUPAC4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(=O)NN=Cc2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C20H19N5O5S/c1-11-17(19(27)24-21-10-12-4-3-5-14(8-12)25(28)29)18(23-20(31)22-11)13-6-7-15(26)16(9-13)30-2/h3-10,18,26H,1-2H3,(H,24,27)(H2,22,23,31)
InChIKeyRMAQDXDMUDJDKQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.25
Rot. Bonds6

About 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 4207442) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID4207442
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(C2NC(=S)NC(C)=C2C(=O)NN=Cc2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C20H19N5O5S/c1-11-17(19(27)24-21-10-12-4-3-5-14(8-12)25(28)29)18(23-20(31)22-11)13-6-7-15(26)16(9-13)30-2/h3-10,18,26H,1-2H3,(H,24,27)(H2,22,23,31)
InChIKeyRMAQDXDMUDJDKQ-UHFFFAOYSA-N
XLogP2.25
TPSA138.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 744158
2-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6861689
(4R)-N-(3-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7801230
[4-(5-acetyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenyl] 3-nitrobenzoate
CID 110529671
N-(3,4-difluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908206
N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46134927
6-methyl-4-(4-methylphenyl)-N-[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 127031938
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
4-hydroxy-3-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 71537756
(4S)-N-(2-fluorophenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7446554
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
N-[(E)-(3-nitrophenyl)methylideneamino]cyclopentanecarboxamide
CID 139230612

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 4207442) is 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc(C2NC(=S)NC(C)=C2C(=O)NN=Cc2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is RMAQDXDMUDJDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c1-11-17(19(27)24-21-10-12-4-3-5-14(8-12)25(28)29)18(23-20(31)22-11)13-6-7-15(26)16(9-13)30-2/h3-10,18,26H,1-2H3,(H,24,27)(H2,22,23,31).
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-N-[(3-nitrophenyl)methylideneamino]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 4207442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).