3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol

C19H20ClN5O2 — CID 19689535

IUPAC3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
SMILESCOc1ccc(Cl)cc1Nc1nccc(-c2ccnc(NCCCO)c2)n1
InChIInChI=1S/C19H20ClN5O2/c1-27-17-4-3-14(20)12-16(17)25-19-23-9-6-15(24-19)13-5-8-22-18(11-13)21-7-2-10-26/h3-6,8-9,11-12,26H,2,7,10H2,1H3,(H,21,22)(H,23,24,25)
InChIKeyVXLVQAZXGZJNNM-UHFFFAOYSA-N
MW385.86 g/mol
LogP3.74
Rot. Bonds8

About 3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol

3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol (PubChem CID 19689535) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
PubChem CID19689535
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
SMILESCOc1ccc(Cl)cc1Nc1nccc(-c2ccnc(NCCCO)c2)n1
InChIInChI=1S/C19H20ClN5O2/c1-27-17-4-3-14(20)12-16(17)25-19-23-9-6-15(24-19)13-5-8-22-18(11-13)21-7-2-10-26/h3-6,8-9,11-12,26H,2,7,10H2,1H3,(H,21,22)(H,23,24,25)
InChIKeyVXLVQAZXGZJNNM-UHFFFAOYSA-N
XLogP3.74
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[2-(5-chloro-2-methylanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
CID 19689540
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883262
3-[[4-[2-[(5-chlorocyclohexa-1,3-dien-1-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
CID 163584512
2-N-(5-chloro-2-methoxyphenyl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903920
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112904397
2-(5-chloro-2-methoxyanilino)-N-propylpyrimidine-4-carboxamide
CID 109295047
4-N-(5-chloro-2-methoxyphenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80763652
2-N-(5-chloro-2-methoxyphenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902552
4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 112900604
4-N-(5-chloro-2-methoxyphenyl)-2-N-(4-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112904018
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902498
N-(5-chloro-2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888006

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol (CID 19689535) is 3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol is COc1ccc(Cl)cc1Nc1nccc(-c2ccnc(NCCCO)c2)n1.
What is the InChIKey of 3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
The InChIKey is VXLVQAZXGZJNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-27-17-4-3-14(20)12-16(17)25-19-23-9-6-15(24-19)13-5-8-22-18(11-13)21-7-2-10-26/h3-6,8-9,11-12,26H,2,7,10H2,1H3,(H,21,22)(H,23,24,25).
What are the key properties of 3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol?
3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol has a molecular weight of 385.86 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 19689535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).