2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol

C27H35N5O — CID 146245600

IUPAC2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C)/C=N/C)c(N3CCC(CCO)C3)n2)c1
InChIInChI=1S/C27H35N5O/c1-6-21(16-28-3)25-17-29-26(30-27(25)32-13-11-20(18-32)12-14-33)24-10-8-9-23(15-24)22(7-2)19-31(4)5/h6-10,15-17,19-20,33H,2,11-14,18H2,1,3-5H3/b21-6+,22-19+,28-16+
InChIKeyOTSASOWATGFDNB-WPKZCXNWSA-N
MW445.61 g/mol
LogP4.54
Rot. Bonds9

About 2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol

2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol (PubChem CID 146245600) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
PubChem CID146245600
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol
SMILESC=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C)/C=N/C)c(N3CCC(CCO)C3)n2)c1
InChIInChI=1S/C27H35N5O/c1-6-21(16-28-3)25-17-29-26(30-27(25)32-13-11-20(18-32)12-14-33)24-10-8-9-23(15-24)22(7-2)19-31(4)5/h6-10,15-17,19-20,33H,2,11-14,18H2,1,3-5H3/b21-6+,22-19+,28-16+
InChIKeyOTSASOWATGFDNB-WPKZCXNWSA-N
XLogP4.54
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol (CID 146245600) is 2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol is C=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C)/C=N/C)c(N3CCC(CCO)C3)n2)c1.
What is the InChIKey of 2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol?
The InChIKey is OTSASOWATGFDNB-WPKZCXNWSA-N. The full InChI is InChI=1S/C27H35N5O/c1-6-21(16-28-3)25-17-29-26(30-27(25)32-13-11-20(18-32)12-14-33)24-10-8-9-23(15-24)22(7-2)19-31(4)5/h6-10,15-17,19-20,33H,2,11-14,18H2,1,3-5H3/b21-6+,22-19+,28-16+.
What are the key properties of 2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol?
2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol has a molecular weight of 445.61 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 146245600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).