(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol

C15H23N3O2 — CID 71481594

IUPAC(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)CNc1ncccn1
InChIInChI=1S/C15H23N3O2/c1-5-13(20-4)14(19)12(3)9-11(2)10-18-15-16-7-6-8-17-15/h5-9,12-14,19H,1,10H2,2-4H3,(H,16,17,18)/b11-9-/t12-,13+,14+/m1/s1
InChIKeyPUOHBXOSOZICCM-ZDCYIQFNSA-N
MW277.37 g/mol
LogP2.03
Rot. Bonds8

About (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol

(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol (PubChem CID 71481594) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol
PubChem CID71481594
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)CNc1ncccn1
InChIInChI=1S/C15H23N3O2/c1-5-13(20-4)14(19)12(3)9-11(2)10-18-15-16-7-6-8-17-15/h5-9,12-14,19H,1,10H2,2-4H3,(H,16,17,18)/b11-9-/t12-,13+,14+/m1/s1
InChIKeyPUOHBXOSOZICCM-ZDCYIQFNSA-N
XLogP2.03
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol?
The IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol (CID 71481594) is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol?
The canonical SMILES for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol is C=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)CNc1ncccn1.
What is the InChIKey of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol?
The InChIKey is PUOHBXOSOZICCM-ZDCYIQFNSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-5-13(20-4)14(19)12(3)9-11(2)10-18-15-16-7-6-8-17-15/h5-9,12-14,19H,1,10H2,2-4H3,(H,16,17,18)/b11-9-/t12-,13+,14+/m1/s1.
What are the key properties of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol?
(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol has a molecular weight of 277.37 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-(pyrimidin-2-ylamino)octa-1,6-dien-4-ol is sourced from PubChem (CID 71481594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).