1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol

C13H14ClN5O — CID 123391803

IUPAC1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1ccccc1Nc1nc(N)ncc1Cl
InChIInChI=1S/C13H14ClN5O/c1-2-11(20)17-9-5-3-4-6-10(9)18-12-8(14)7-16-13(15)19-12/h2-7,11,17,20H,1H2,(H3,15,16,18,19)
InChIKeyGPEVIRATRNCBMA-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.37
Rot. Bonds5

About 1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol

1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol (PubChem CID 123391803) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol
PubChem CID123391803
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol
SMILESC=CC(O)Nc1ccccc1Nc1nc(N)ncc1Cl
InChIInChI=1S/C13H14ClN5O/c1-2-11(20)17-9-5-3-4-6-10(9)18-12-8(14)7-16-13(15)19-12/h2-7,11,17,20H,1H2,(H3,15,16,18,19)
InChIKeyGPEVIRATRNCBMA-UHFFFAOYSA-N
XLogP2.37
TPSA96.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 80760078
5-chloro-4-N-(3-chloro-2-fluorophenyl)pyrimidine-2,4-diamine
CID 80755029
5-chloro-4-N-(2-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
CID 141202676
5-chloro-4-N-(2,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 80759585
5-chloro-4-N-(2-chloro-4-methylphenyl)pyrimidine-2,4-diamine
CID 80755519
5-chloro-4-N-[1-(2-methylphenyl)ethyl]pyrimidine-2,4-diamine
CID 80801728
5-chloro-4-N-(4-chlorophenyl)pyrimidine-2,4-diamine
CID 80761203
5-chloro-4-N-[1-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80801581
5-chloro-4-N-(3,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 80769033
4-N-(5-bromo-2-fluorophenyl)-5-chloropyrimidine-2,4-diamine
CID 80788273
5-chloro-4-N-(1-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 80781987
4-N-(2,3-dichlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 80755046

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol?
The IUPAC name of 1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol (CID 123391803) is 1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol.
What is the SMILES notation for 1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol?
The canonical SMILES for 1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol is C=CC(O)Nc1ccccc1Nc1nc(N)ncc1Cl.
What is the InChIKey of 1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol?
The InChIKey is GPEVIRATRNCBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-2-11(20)17-9-5-3-4-6-10(9)18-12-8(14)7-16-13(15)19-12/h2-7,11,17,20H,1H2,(H3,15,16,18,19).
What are the key properties of 1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol?
1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol has a molecular weight of 291.74 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-5-chloropyrimidin-4-yl)amino]anilino]prop-2-en-1-ol is sourced from PubChem (CID 123391803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).