[2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol

C17H22N4O2 — CID 128996848

IUPAC[2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol
SMILESOCc1ccccc1CNc1nccc(NC2CCCOC2)n1
InChIInChI=1S/C17H22N4O2/c22-11-14-5-2-1-4-13(14)10-19-17-18-8-7-16(21-17)20-15-6-3-9-23-12-15/h1-2,4-5,7-8,15,22H,3,6,9-12H2,(H2,18,19,20,21)
InChIKeyXJUQYQPJXYXUKO-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.17
Rot. Bonds6

About [2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol

[2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol (PubChem CID 128996848) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol
PubChem CID128996848
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol
SMILESOCc1ccccc1CNc1nccc(NC2CCCOC2)n1
InChIInChI=1S/C17H22N4O2/c22-11-14-5-2-1-4-13(14)10-19-17-18-8-7-16(21-17)20-15-6-3-9-23-12-15/h1-2,4-5,7-8,15,22H,3,6,9-12H2,(H2,18,19,20,21)
InChIKeyXJUQYQPJXYXUKO-UHFFFAOYSA-N
XLogP2.17
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 129338410
2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]acetic acid
CID 122047247
2-N-(furan-3-ylmethyl)-4-N-(oxan-3-yl)pyrimidine-2,4-diamine
CID 128993039
2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129341639
(2R)-2-(furan-2-yl)-1-[[4-[[(3S)-oxan-3-yl]amino]pyrimidin-2-yl]amino]propan-2-ol
CID 129332796
2-N-[(2-methoxy-4-pyridinyl)methyl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333487
2-N-[(2-chlorophenyl)methyl]-4-N-cyclohexylpyrimidine-2,4-diamine
CID 112884764
2-N-(2-imidazol-1-ylethyl)-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129341030
2-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129343882
2-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3R)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333489
2-N-[(3S)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-oxan-3-yl]pyrimidine-2,4-diamine
CID 129333491
4-methyl-2-[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]pentanoic acid
CID 122062510

Frequently Asked Questions

What is the IUPAC name of [2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol?
The IUPAC name of [2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol (CID 128996848) is [2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol.
What is the SMILES notation for [2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol?
The canonical SMILES for [2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol is OCc1ccccc1CNc1nccc(NC2CCCOC2)n1.
What is the InChIKey of [2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol?
The InChIKey is XJUQYQPJXYXUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-11-14-5-2-1-4-13(14)10-19-17-18-8-7-16(21-17)20-15-6-3-9-23-12-15/h1-2,4-5,7-8,15,22H,3,6,9-12H2,(H2,18,19,20,21).
What are the key properties of [2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol?
[2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol has a molecular weight of 314.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[4-(oxan-3-ylamino)pyrimidin-2-yl]amino]methyl]phenyl]methanol is sourced from PubChem (CID 128996848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).