1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol

C15H19ClN4O — CID 168636994

IUPAC1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol
SMILESCc1cc(C)nc(Nc2ccc(NCC(O)CCl)cc2)n1
InChIInChI=1S/C15H19ClN4O/c1-10-7-11(2)19-15(18-10)20-13-5-3-12(4-6-13)17-9-14(21)8-16/h3-7,14,17,21H,8-9H2,1-2H3,(H,18,19,20)
InChIKeyVIIHOUKSMYNWIT-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.85
Rot. Bonds6

About 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol

1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol (PubChem CID 168636994) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol
PubChem CID168636994
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol
SMILESCc1cc(C)nc(Nc2ccc(NCC(O)CCl)cc2)n1
InChIInChI=1S/C15H19ClN4O/c1-10-7-11(2)19-15(18-10)20-13-5-3-12(4-6-13)17-9-14(21)8-16/h3-7,14,17,21H,8-9H2,1-2H3,(H,18,19,20)
InChIKeyVIIHOUKSMYNWIT-UHFFFAOYSA-N
XLogP2.85
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]phenol
CID 741703
1-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]propane-1,2,3-triol
CID 168637818
3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 21351792
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
1-anilino-3-chloropropan-2-ol
CID 3640254
4,6-dimethyl-N-(4-propan-2-yloxyphenyl)pyrimidin-2-amine;hydrochloride
CID 18590620
1-chloro-3-[4-(4-phenylphenyl)anilino]propan-2-ol
CID 168636829
1-N-(2-chloro-6-methylpyrimidin-4-yl)-4-N-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
CID 108777581
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820
3-[4-[(4,6-dimethylpyrimidin-2-yl)-ethylamino]anilino]propane-1,2-diol
CID 168593288
2-N-(4-fluorophenyl)-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908574
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]formamide
CID 168650971

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol (CID 168636994) is 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol is Cc1cc(C)nc(Nc2ccc(NCC(O)CCl)cc2)n1.
What is the InChIKey of 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol?
The InChIKey is VIIHOUKSMYNWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-10-7-11(2)19-15(18-10)20-13-5-3-12(4-6-13)17-9-14(21)8-16/h3-7,14,17,21H,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol?
1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol has a molecular weight of 306.80 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]anilino]propan-2-ol is sourced from PubChem (CID 168636994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).