(Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid

C31H30F2N4O3 — CID 143677171

IUPAC(Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid
SMILESCCCCc1nc(C)n(Cc2cc(F)ccc2F)c(=O)c1Cc1ccc(-c2ccccc2/C(N)=N/C(=O)O)cc1
InChIInChI=1S/C31H30F2N4O3/c1-3-4-9-28-26(30(38)37(19(2)35-28)18-22-17-23(32)14-15-27(22)33)16-20-10-12-21(13-11-20)24-7-5-6-8-25(24)29(34)36-31(39)40/h5-8,10-15,17H,3-4,9,16,18H2,1-2H3,(H2,34,36)(H,39,40)
InChIKeyCVMNRVRIJOCKIW-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.86
Rot. Bonds9

About (Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid

(Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid (PubChem CID 143677171) has the molecular formula C31H30F2N4O3 and a molecular weight of 544.60 g/mol. Its IUPAC name is (Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid
PubChem CID143677171
Molecular FormulaC31H30F2N4O3
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name(Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid
SMILESCCCCc1nc(C)n(Cc2cc(F)ccc2F)c(=O)c1Cc1ccc(-c2ccccc2/C(N)=N/C(=O)O)cc1
InChIInChI=1S/C31H30F2N4O3/c1-3-4-9-28-26(30(38)37(19(2)35-28)18-22-17-23(32)14-15-27(22)33)16-20-10-12-21(13-11-20)24-7-5-6-8-25(24)29(34)36-31(39)40/h5-8,10-15,17H,3-4,9,16,18H2,1-2H3,(H2,34,36)(H,39,40)
InChIKeyCVMNRVRIJOCKIW-UHFFFAOYSA-N
XLogP5.86
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid (CID 143677171) is (Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid is CCCCc1nc(C)n(Cc2cc(F)ccc2F)c(=O)c1Cc1ccc(-c2ccccc2/C(N)=N/C(=O)O)cc1.
What is the InChIKey of (Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid?
The InChIKey is CVMNRVRIJOCKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O3/c1-3-4-9-28-26(30(38)37(19(2)35-28)18-22-17-23(32)14-15-27(22)33)16-20-10-12-21(13-11-20)24-7-5-6-8-25(24)29(34)36-31(39)40/h5-8,10-15,17H,3-4,9,16,18H2,1-2H3,(H2,34,36)(H,39,40).
What are the key properties of (Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid?
(Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid has a molecular weight of 544.60 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[2-[4-[[4-butyl-1-[(2,5-difluorophenyl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]methylidene]carbamic acid is sourced from PubChem (CID 143677171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).