(4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C19H13Cl3N6O3 — CID 135925973

IUPAC(4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1cccc(Cl)c1Cl)=N[C@@H]2c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H13Cl3N6O3/c1-9-7-15(29)27-17(11-8-10(28(30)31)5-6-12(11)20)25-18(26-19(27)23-9)24-14-4-2-3-13(21)16(14)22/h2-8,17H,1H3,(H2,23,24,25,26)/t17-/m0/s1
InChIKeyRHWOHLRFXVMRCF-KRWDZBQOSA-N
MW479.71 g/mol
LogP4.86
Rot. Bonds3

About (4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

(4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135925973) has the molecular formula C19H13Cl3N6O3 and a molecular weight of 479.71 g/mol. Its IUPAC name is (4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135925973
Molecular FormulaC19H13Cl3N6O3
Molecular Weight479.71 g/mol
Exact Mass478.01
IUPAC Name(4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1cccc(Cl)c1Cl)=N[C@@H]2c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H13Cl3N6O3/c1-9-7-15(29)27-17(11-8-10(28(30)31)5-6-12(11)20)25-18(26-19(27)23-9)24-14-4-2-3-13(21)16(14)22/h2-8,17H,1H3,(H2,23,24,25,26)/t17-/m0/s1
InChIKeyRHWOHLRFXVMRCF-KRWDZBQOSA-N
XLogP4.86
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.71
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135925973) is (4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(Nc1cccc(Cl)c1Cl)=N[C@@H]2c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is RHWOHLRFXVMRCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H13Cl3N6O3/c1-9-7-15(29)27-17(11-8-10(28(30)31)5-6-12(11)20)25-18(26-19(27)23-9)24-14-4-2-3-13(21)16(14)22/h2-8,17H,1H3,(H2,23,24,25,26)/t17-/m0/s1.
What are the key properties of (4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
(4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 479.71 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chloro-5-nitrophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135925973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).