ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione

C31H48N4O3 — CID 142209901

IUPACethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione
SMILESC/C=C\C/C(=C\C)C1(O)CCN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CC1.CC
InChIInChI=1S/C29H42N4O3.C2H6/c1-5-8-11-24(7-3)29(36)14-18-32(19-15-29)16-9-10-17-33-27(34)21-26(31-28(33)35)30-25-13-12-22(4)23(6-2)20-25;1-2/h5,7-8,12-13,20-21,30,36H,6,9-11,14-19H2,1-4H3,(H,31,35);1-2H3/b8-5-,24-7+;
InChIKeyCXZCEKVOVBUBIZ-CRKLHWMISA-N
MW524.75 g/mol
LogP5.70
Rot. Bonds11

About ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione

ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione (PubChem CID 142209901) has the molecular formula C31H48N4O3 and a molecular weight of 524.75 g/mol. Its IUPAC name is ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione
PubChem CID142209901
Molecular FormulaC31H48N4O3
Molecular Weight524.75 g/mol
Exact Mass524.37
IUPAC Nameethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione
SMILESC/C=C\C/C(=C\C)C1(O)CCN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CC1.CC
InChIInChI=1S/C29H42N4O3.C2H6/c1-5-8-11-24(7-3)29(36)14-18-32(19-15-29)16-9-10-17-33-27(34)21-26(31-28(33)35)30-25-13-12-22(4)23(6-2)20-25;1-2/h5,7-8,12-13,20-21,30,36H,6,9-11,14-19H2,1-4H3,(H,31,35);1-2H3/b8-5-,24-7+;
InChIKeyCXZCEKVOVBUBIZ-CRKLHWMISA-N
XLogP5.70
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione (CID 142209901) is ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione is C/C=C\C/C(=C\C)C1(O)CCN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CC1.CC.
What is the InChIKey of ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione?
The InChIKey is CXZCEKVOVBUBIZ-CRKLHWMISA-N. The full InChI is InChI=1S/C29H42N4O3.C2H6/c1-5-8-11-24(7-3)29(36)14-18-32(19-15-29)16-9-10-17-33-27(34)21-26(31-28(33)35)30-25-13-12-22(4)23(6-2)20-25;1-2/h5,7-8,12-13,20-21,30,36H,6,9-11,14-19H2,1-4H3,(H,31,35);1-2H3/b8-5-,24-7+;.
What are the key properties of ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione?
ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione has a molecular weight of 524.75 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(3-ethyl-4-methylanilino)-3-[4-[4-[(2E,5Z)-hepta-2,5-dien-3-yl]-4-hydroxypiperidin-1-yl]butyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 142209901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).