4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one

C29H37ClN4O — CID 166797897

IUPAC4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one
SMILESC=C(NCC1=CCC(C2=NC(c3ccn(CCCCC)c(=O)c3)=C/C(=C/C)N2)=C(Cl)C=C1)C(C)C
InChIInChI=1S/C29H37ClN4O/c1-6-8-9-15-34-16-14-23(17-28(34)35)27-18-24(7-2)32-29(33-27)25-12-10-22(11-13-26(25)30)19-31-21(5)20(3)4/h7,10-11,13-14,16-18,20,31H,5-6,8-9,12,15,19H2,1-4H3,(H,32,33)/b24-7-
InChIKeyAORHAKIPNWZSQQ-VAPIAZESSA-N
MW493.10 g/mol
LogP6.42
Rot. Bonds10

About 4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one

4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one (PubChem CID 166797897) has the molecular formula C29H37ClN4O and a molecular weight of 493.10 g/mol. Its IUPAC name is 4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one.

Molecular Properties

Compound Name4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one
PubChem CID166797897
Molecular FormulaC29H37ClN4O
Molecular Weight493.10 g/mol
Exact Mass492.27
IUPAC Name4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one
SMILESC=C(NCC1=CCC(C2=NC(c3ccn(CCCCC)c(=O)c3)=C/C(=C/C)N2)=C(Cl)C=C1)C(C)C
InChIInChI=1S/C29H37ClN4O/c1-6-8-9-15-34-16-14-23(17-28(34)35)27-18-24(7-2)32-29(33-27)25-12-10-22(11-13-26(25)30)19-31-21(5)20(3)4/h7,10-11,13-14,16-18,20,31H,5-6,8-9,12,15,19H2,1-4H3,(H,32,33)/b24-7-
InChIKeyAORHAKIPNWZSQQ-VAPIAZESSA-N
XLogP6.42
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.10
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one?
The IUPAC name of 4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one (CID 166797897) is 4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one.
What is the SMILES notation for 4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one?
The canonical SMILES for 4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one is C=C(NCC1=CCC(C2=NC(c3ccn(CCCCC)c(=O)c3)=C/C(=C/C)N2)=C(Cl)C=C1)C(C)C.
What is the InChIKey of 4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one?
The InChIKey is AORHAKIPNWZSQQ-VAPIAZESSA-N. The full InChI is InChI=1S/C29H37ClN4O/c1-6-8-9-15-34-16-14-23(17-28(34)35)27-18-24(7-2)32-29(33-27)25-12-10-22(11-13-26(25)30)19-31-21(5)20(3)4/h7,10-11,13-14,16-18,20,31H,5-6,8-9,12,15,19H2,1-4H3,(H,32,33)/b24-7-.
What are the key properties of 4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one?
4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one has a molecular weight of 493.10 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6Z)-2-[2-chloro-5-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,5-trien-1-yl]-6-ethylidene-1H-pyrimidin-4-yl]-1-pentylpyridin-2-one is sourced from PubChem (CID 166797897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).