5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine

C29H48N4O — CID 170047957

IUPAC5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine
SMILESC/C=C\C(CC)=C(/C=C(\C)C(C)N1CCN(c2ncc(CC)c(CC[C@H](C)CC)n2)CC1)OC
InChIInChI=1S/C29H48N4O/c1-9-13-25(11-3)28(34-8)20-23(6)24(7)32-16-18-33(19-17-32)29-30-21-26(12-4)27(31-29)15-14-22(5)10-2/h9,13,20-22,24H,10-12,14-19H2,1-8H3/b13-9-,23-20+,28-25+/t22-,24?/m1/s1
InChIKeyRQJNDVHLXADHCR-VXUYTLOMSA-N
MW468.73 g/mol
LogP6.36
Rot. Bonds12

About 5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine

5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine (PubChem CID 170047957) has the molecular formula C29H48N4O and a molecular weight of 468.73 g/mol. Its IUPAC name is 5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine.

Molecular Properties

Compound Name5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine
PubChem CID170047957
Molecular FormulaC29H48N4O
Molecular Weight468.73 g/mol
Exact Mass468.38
IUPAC Name5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine
SMILESC/C=C\C(CC)=C(/C=C(\C)C(C)N1CCN(c2ncc(CC)c(CC[C@H](C)CC)n2)CC1)OC
InChIInChI=1S/C29H48N4O/c1-9-13-25(11-3)28(34-8)20-23(6)24(7)32-16-18-33(19-17-32)29-30-21-26(12-4)27(31-29)15-14-22(5)10-2/h9,13,20-22,24H,10-12,14-19H2,1-8H3/b13-9-,23-20+,28-25+/t22-,24?/m1/s1
InChIKeyRQJNDVHLXADHCR-VXUYTLOMSA-N
XLogP6.36
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine?
The IUPAC name of 5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine (CID 170047957) is 5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine.
What is the SMILES notation for 5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine?
The canonical SMILES for 5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine is C/C=C\C(CC)=C(/C=C(\C)C(C)N1CCN(c2ncc(CC)c(CC[C@H](C)CC)n2)CC1)OC.
What is the InChIKey of 5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine?
The InChIKey is RQJNDVHLXADHCR-VXUYTLOMSA-N. The full InChI is InChI=1S/C29H48N4O/c1-9-13-25(11-3)28(34-8)20-23(6)24(7)32-16-18-33(19-17-32)29-30-21-26(12-4)27(31-29)15-14-22(5)10-2/h9,13,20-22,24H,10-12,14-19H2,1-8H3/b13-9-,23-20+,28-25+/t22-,24?/m1/s1.
What are the key properties of 5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine?
5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine has a molecular weight of 468.73 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-[(3E,5E,7Z)-6-ethyl-5-methoxy-3-methylnona-3,5,7-trien-2-yl]piperazin-1-yl]-4-[(3R)-3-methylpentyl]pyrimidine is sourced from PubChem (CID 170047957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).