6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine

C15H17N5O2S — CID 3074009

IUPAC6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine
SMILESCc1cc(NN=Cc2ccc([N+](=O)[O-])cc2)nc(SC(C)C)n1
InChIInChI=1S/C15H17N5O2S/c1-10(2)23-15-17-11(3)8-14(18-15)19-16-9-12-4-6-13(7-5-12)20(21)22/h4-10H,1-3H3,(H,17,18,19)
InChIKeyADDKDMCBFAYPBV-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.64
Rot. Bonds6

About 6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine

6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine (PubChem CID 3074009) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is 6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine
PubChem CID3074009
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC Name6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine
SMILESCc1cc(NN=Cc2ccc([N+](=O)[O-])cc2)nc(SC(C)C)n1
InChIInChI=1S/C15H17N5O2S/c1-10(2)23-15-17-11(3)8-14(18-15)19-16-9-12-4-6-13(7-5-12)20(21)22/h4-10H,1-3H3,(H,17,18,19)
InChIKeyADDKDMCBFAYPBV-UHFFFAOYSA-N
XLogP3.64
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
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'}

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Related Compounds

4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
CID 110842339
1,5-dimethyl-4-nitro-N-[(4-nitrophenyl)methylideneamino]pyrazol-3-amine
CID 3774421
2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol
CID 136870503
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]furo[2,3-d]pyrimidin-2-amine
CID 2835949
1-(4-nitrophenyl)-N-trimethylsilylmethanimine
CID 71350619
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline
CID 3888449
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 9461260
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine (CID 3074009) is 6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine is Cc1cc(NN=Cc2ccc([N+](=O)[O-])cc2)nc(SC(C)C)n1.
What is the InChIKey of 6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine?
The InChIKey is ADDKDMCBFAYPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-10(2)23-15-17-11(3)8-14(18-15)19-16-9-12-4-6-13(7-5-12)20(21)22/h4-10H,1-3H3,(H,17,18,19).
What are the key properties of 6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine?
6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine has a molecular weight of 331.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 3074009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).