5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C20H20ClN5O4S — CID 67465463

IUPAC5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(NCc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C20H20ClN5O4S/c1-13(2)31(29,30)18-9-4-3-8-17(18)24-19-16(21)12-23-20(25-19)22-11-14-6-5-7-15(10-14)26(27)28/h3-10,12-13H,11H2,1-2H3,(H2,22,23,24,25)
InChIKeyTWVDLHGNFBVKMF-UHFFFAOYSA-N
MW461.93 g/mol
LogP4.58
Rot. Bonds8

About 5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 67465463) has the molecular formula C20H20ClN5O4S and a molecular weight of 461.93 g/mol. Its IUPAC name is 5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID67465463
Molecular FormulaC20H20ClN5O4S
Molecular Weight461.93 g/mol
Exact Mass461.09
IUPAC Name5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(NCc2cccc([N+](=O)[O-])c2)ncc1Cl
InChIInChI=1S/C20H20ClN5O4S/c1-13(2)31(29,30)18-9-4-3-8-17(18)24-19-16(21)12-23-20(25-19)22-11-14-6-5-7-15(10-14)26(27)28/h3-10,12-13H,11H2,1-2H3,(H2,22,23,24,25)
InChIKeyTWVDLHGNFBVKMF-UHFFFAOYSA-N
XLogP4.58
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 54.58
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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Related Compounds

5-chloro-2-N-[(E)-(4-nitrophenyl)methylideneamino]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134138765
5-chloro-2-N-(2,5-dimethylpyrazol-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235543
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 175186504
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
5-chloro-2-N-[2-methoxy-5-[2-(pyrimidin-2-ylamino)ethyl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449931
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 170647953
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropan-1-ol
CID 59764398
5-chloro-2-N-methyl-4-N-(2-pentan-3-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58748507
2-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-phenylacetamide
CID 134449957
2-N-[4-(1-amino-2-methylpropan-2-yl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449966
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]-2-methylpropane-1,3-diol
CID 59764380

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 67465463) is 5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(NCc2cccc([N+](=O)[O-])c2)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is TWVDLHGNFBVKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4S/c1-13(2)31(29,30)18-9-4-3-8-17(18)24-19-16(21)12-23-20(25-19)22-11-14-6-5-7-15(10-14)26(27)28/h3-10,12-13H,11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 461.93 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(3-nitrophenyl)methyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67465463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).