3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

C16H26N4O2 — CID 128998857

IUPAC3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESOC1CCCC(CNc2cc(NC3CCCOC3)ncn2)C1
InChIInChI=1S/C16H26N4O2/c21-14-5-1-3-12(7-14)9-17-15-8-16(19-11-18-15)20-13-4-2-6-22-10-13/h8,11-14,21H,1-7,9-10H2,(H2,17,18,19,20)
InChIKeyLRSHGJFOSRCZNF-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.03
Rot. Bonds5

About 3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 128998857) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
PubChem CID128998857
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESOC1CCCC(CNc2cc(NC3CCCOC3)ncn2)C1
InChIInChI=1S/C16H26N4O2/c21-14-5-1-3-12(7-14)9-17-15-8-16(19-11-18-15)20-13-4-2-6-22-10-13/h8,11-14,21H,1-7,9-10H2,(H2,17,18,19,20)
InChIKeyLRSHGJFOSRCZNF-UHFFFAOYSA-N
XLogP2.03
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 128998857) is 3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is OC1CCCC(CNc2cc(NC3CCCOC3)ncn2)C1.
What is the InChIKey of 3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is LRSHGJFOSRCZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c21-14-5-1-3-12(7-14)9-17-15-8-16(19-11-18-15)20-13-4-2-6-22-10-13/h8,11-14,21H,1-7,9-10H2,(H2,17,18,19,20).
What are the key properties of 3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 306.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 128998857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).