3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol

C18H19N5O2 — CID 170284243

IUPAC3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol
SMILESCc1ccc(O)cc1Nc1ccnc(Nc2ccc(C(N)O)cc2)n1
InChIInChI=1S/C18H19N5O2/c1-11-2-7-14(24)10-15(11)22-16-8-9-20-18(23-16)21-13-5-3-12(4-6-13)17(19)25/h2-10,17,24-25H,19H2,1H3,(H2,20,21,22,23)
InChIKeyUGFFACOBEKUGEY-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.93
Rot. Bonds5

About 3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol

3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol (PubChem CID 170284243) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol.

Molecular Properties

Compound Name3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol
PubChem CID170284243
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol
SMILESCc1ccc(O)cc1Nc1ccnc(Nc2ccc(C(N)O)cc2)n1
InChIInChI=1S/C18H19N5O2/c1-11-2-7-14(24)10-15(11)22-16-8-9-20-18(23-16)21-13-5-3-12(4-6-13)17(19)25/h2-10,17,24-25H,19H2,1H3,(H2,20,21,22,23)
InChIKeyUGFFACOBEKUGEY-UHFFFAOYSA-N
XLogP2.93
TPSA116.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(3-ethylanilino)pyrimidin-4-yl]amino]-4-methylphenol
CID 123833120
4-N-(2,5-dimethylphenyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902505
2-N,4-N-bis(3,4-dimethylphenyl)pyrimidine-2,4-diamine;hydrochloride
CID 71671107
2-N-(3-bromo-4-methylphenyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112901813
5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 44532553
3-[[4-[5-(methanesulfonamido)-2-methylanilino]pyrimidin-2-yl]amino]benzamide
CID 25138027
2-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903943
3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
CID 25138016
4-N-(5-fluoro-2-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80762283
N-propan-2-yl-4-[[4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]benzamide
CID 10221937
amino-[5-chloro-3-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]methanol
CID 176696504
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol?
The IUPAC name of 3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol (CID 170284243) is 3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol.
What is the SMILES notation for 3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol?
The canonical SMILES for 3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol is Cc1ccc(O)cc1Nc1ccnc(Nc2ccc(C(N)O)cc2)n1.
What is the InChIKey of 3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol?
The InChIKey is UGFFACOBEKUGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-11-2-7-14(24)10-15(11)22-16-8-9-20-18(23-16)21-13-5-3-12(4-6-13)17(19)25/h2-10,17,24-25H,19H2,1H3,(H2,20,21,22,23).
What are the key properties of 3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol?
3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol has a molecular weight of 337.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[amino(hydroxy)methyl]anilino]pyrimidin-4-yl]amino]-4-methylphenol is sourced from PubChem (CID 170284243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).