3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol

C16H22N4O2 — CID 44592069

IUPAC3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol
SMILESOCCCOc1cc2c(NC3CCCCC3)ncnc2cn1
InChIInChI=1S/C16H22N4O2/c21-7-4-8-22-15-9-13-14(10-17-15)18-11-19-16(13)20-12-5-2-1-3-6-12/h9-12,21H,1-8H2,(H,18,19,20)
InChIKeyQKDUKCLZOYQHTC-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.53
Rot. Bonds6

About 3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol

3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol (PubChem CID 44592069) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol
PubChem CID44592069
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol
SMILESOCCCOc1cc2c(NC3CCCCC3)ncnc2cn1
InChIInChI=1S/C16H22N4O2/c21-7-4-8-22-15-9-13-14(10-17-15)18-11-19-16(13)20-12-5-2-1-3-6-12/h9-12,21H,1-8H2,(H,18,19,20)
InChIKeyQKDUKCLZOYQHTC-UHFFFAOYSA-N
XLogP2.53
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The IUPAC name of 3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol (CID 44592069) is 3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol is OCCCOc1cc2c(NC3CCCCC3)ncnc2cn1.
What is the InChIKey of 3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol?
The InChIKey is QKDUKCLZOYQHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c21-7-4-8-22-15-9-13-14(10-17-15)18-11-19-16(13)20-12-5-2-1-3-6-12/h9-12,21H,1-8H2,(H,18,19,20).
What are the key properties of 3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol?
3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol has a molecular weight of 302.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-6-yl]oxypropan-1-ol is sourced from PubChem (CID 44592069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).