amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol

C18H19ClN6O3 — CID 176696504

IUPACamino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol
SMILESCOc1ccc(Nc2nccc(Nc3cc(Cl)cnc3C(N)O)n2)cc1OC
InChIInChI=1S/C18H19ClN6O3/c1-27-13-4-3-11(8-14(13)28-2)23-18-21-6-5-15(25-18)24-12-7-10(19)9-22-16(12)17(20)26/h3-9,17,26H,20H2,1-2H3,(H2,21,23,24,25)
InChIKeyFMBJANLXXTWCMO-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.98
Rot. Bonds7

About amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol

amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol (PubChem CID 176696504) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol.

Molecular Properties

Compound Nameamino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol
PubChem CID176696504
Molecular FormulaC18H19ClN6O3
Molecular Weight402.84 g/mol
Exact Mass402.12
IUPAC Nameamino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol
SMILESCOc1ccc(Nc2nccc(Nc3cc(Cl)cnc3C(N)O)n2)cc1OC
InChIInChI=1S/C18H19ClN6O3/c1-27-13-4-3-11(8-14(13)28-2)23-18-21-6-5-15(25-18)24-12-7-10(19)9-22-16(12)17(20)26/h3-9,17,26H,20H2,1-2H3,(H2,21,23,24,25)
InChIKeyFMBJANLXXTWCMO-UHFFFAOYSA-N
XLogP2.98
TPSA127.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112904331
2-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904156
4-N-(5-chloro-2-methoxyphenyl)-2-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112904349
2-N-(5-chloro-2-methoxyphenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112904397
2-N-(5-chloro-2-methoxyphenyl)-4-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112902552
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-2,4-diamine
CID 112904304
4-N-(3,4-dimethoxyphenyl)-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903113
2-N-(3,4-dimethoxyphenyl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 10133924
2-N-(3-chloro-4-methoxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904306
2-N-(2-amino-3-methoxypropyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 174734138
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904305

Frequently Asked Questions

What is the IUPAC name of amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol?
The IUPAC name of amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol (CID 176696504) is amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol.
What is the SMILES notation for amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol?
The canonical SMILES for amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol is COc1ccc(Nc2nccc(Nc3cc(Cl)cnc3C(N)O)n2)cc1OC.
What is the InChIKey of amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol?
The InChIKey is FMBJANLXXTWCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c1-27-13-4-3-11(8-14(13)28-2)23-18-21-6-5-15(25-18)24-12-7-10(19)9-22-16(12)17(20)26/h3-9,17,26H,20H2,1-2H3,(H2,21,23,24,25).
What are the key properties of amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol?
amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol has a molecular weight of 402.84 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol is sourced from PubChem (CID 176696504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).