4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine

C17H18N6O2S — CID 6539302

IUPAC4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
InChIKeyMYHBMTAGTIOCHM-UHFFFAOYSA-N
MW370.44 g/mol
LogP3.93
Rot. Bonds5

About 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine

4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine (PubChem CID 6539302) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine
PubChem CID6539302
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
InChIKeyMYHBMTAGTIOCHM-UHFFFAOYSA-N
XLogP3.93
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine (CID 6539302) is 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine is Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c([N+](=O)[O-])c3)n2)s1.
What is the InChIKey of 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine?
The InChIKey is MYHBMTAGTIOCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21).
What are the key properties of 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine?
4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine has a molecular weight of 370.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethyl-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 6539302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).