6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

C18H12F2N6O3S — CID 22535221

IUPAC6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc2nc(Nc3ncnc(Nc4ccc(F)cc4F)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C18H12F2N6O3S/c1-29-10-3-5-13-14(7-10)30-18(24-13)25-17-15(26(27)28)16(21-8-22-17)23-12-4-2-9(19)6-11(12)20/h2-8H,1H3,(H2,21,22,23,24,25)
InChIKeySLWZQPRMOQQOEC-UHFFFAOYSA-N
MW430.40 g/mol
LogP4.77
Rot. Bonds6

About 6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22535221) has the molecular formula C18H12F2N6O3S and a molecular weight of 430.40 g/mol. Its IUPAC name is 6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22535221
Molecular FormulaC18H12F2N6O3S
Molecular Weight430.40 g/mol
Exact Mass430.07
IUPAC Name6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc2nc(Nc3ncnc(Nc4ccc(F)cc4F)c3[N+](=O)[O-])sc2c1
InChIInChI=1S/C18H12F2N6O3S/c1-29-10-3-5-13-14(7-10)30-18(24-13)25-17-15(26(27)28)16(21-8-22-17)23-12-4-2-9(19)6-11(12)20/h2-8H,1H3,(H2,21,22,23,24,25)
InChIKeySLWZQPRMOQQOEC-UHFFFAOYSA-N
XLogP4.77
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 54.77
H-Bond Donors ≤ 52
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'}

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Related Compounds

6-N-(2,4-dimethoxyphenyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494973
6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22532048
N-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxy-1,3-benzothiazol-2-amine
CID 23477358
4-N-cyclopentyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22535223
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482538
6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526972
methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533716
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529067
4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526078
2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535175
N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine
CID 108776007
N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535170

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22535221) is 6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is COc1ccc2nc(Nc3ncnc(Nc4ccc(F)cc4F)c3[N+](=O)[O-])sc2c1.
What is the InChIKey of 6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is SLWZQPRMOQQOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N6O3S/c1-29-10-3-5-13-14(7-10)30-18(24-13)25-17-15(26(27)28)16(21-8-22-17)23-12-4-2-9(19)6-11(12)20/h2-8H,1H3,(H2,21,22,23,24,25).
What are the key properties of 6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 430.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,4-difluorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22535221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).