2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol

C18H20N4O — CID 137293753

IUPAC2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol
SMILESCc1cc(NCCCn2cccc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C18H20N4O/c1-14-13-17(19-9-6-12-22-10-4-5-11-22)21-18(20-14)15-7-2-3-8-16(15)23/h2-5,7-8,10-11,13,23H,6,9,12H2,1H3,(H,19,20,21)
InChIKeyALIRSXOWWJKBGJ-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.46
Rot. Bonds6

About 2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol

2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol (PubChem CID 137293753) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol
PubChem CID137293753
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol
SMILESCc1cc(NCCCn2cccc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C18H20N4O/c1-14-13-17(19-9-6-12-22-10-4-5-11-22)21-18(20-14)15-7-2-3-8-16(15)23/h2-5,7-8,10-11,13,23H,6,9,12H2,1H3,(H,19,20,21)
InChIKeyALIRSXOWWJKBGJ-UHFFFAOYSA-N
XLogP3.46
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-2-yl]phenol
CID 3565841
6-methyl-2-(2-methylphenyl)-N-propylpyrimidin-4-amine
CID 62192485
(3S)-1-[2-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]ethyl]piperidine-3-carboxamide
CID 136803213
2-[4-methyl-6-[[(2S)-oxan-2-yl]methylamino]pyrimidin-2-yl]phenol
CID 136890725
2-[6-(3-imidazol-1-ylpropylamino)-4-(2-methylphenyl)-2-pyridinyl]-4-methylphenol
CID 137290891
2-[4-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 3754664
2-[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]phenol
CID 719251
2-[4-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 136904721
2-[4-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135472541
2-[4-methyl-6-[[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amino]pyrimidin-2-yl]phenol
CID 136817436
2-[4-[(2E)-2-[(4-butoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135472546
4-[(Z)-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]-2-methylbenzene-1,3-diol
CID 135854092

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol (CID 137293753) is 2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol is Cc1cc(NCCCn2cccc2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol?
The InChIKey is ALIRSXOWWJKBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-14-13-17(19-9-6-12-22-10-4-5-11-22)21-18(20-14)15-7-2-3-8-16(15)23/h2-5,7-8,10-11,13,23H,6,9,12H2,1H3,(H,19,20,21).
What are the key properties of 2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol?
2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol has a molecular weight of 308.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(3-pyrrol-1-ylpropylamino)pyrimidin-2-yl]phenol is sourced from PubChem (CID 137293753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).