N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C30H34ClN5O4 — CID 175260247

IUPACN-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3Cl)C2C)ccc1CNC(C)C
InChIInChI=1S/C30H34ClN5O4/c1-18(2)32-16-20-13-14-25(33-27(20)40-6)30(34-26(37)23-17-35(4)29(39)36(5)28(23)38)15-9-11-21(19(30)3)22-10-7-8-12-24(22)31/h7-15,17-19,32H,16H2,1-6H3,(H,34,37)
InChIKeyJVFJOCTZIARXSF-UHFFFAOYSA-N
MW564.09 g/mol
LogP3.55
Rot. Bonds8

About N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 175260247) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID175260247
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC NameN-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3Cl)C2C)ccc1CNC(C)C
InChIInChI=1S/C30H34ClN5O4/c1-18(2)32-16-20-13-14-25(33-27(20)40-6)30(34-26(37)23-17-35(4)29(39)36(5)28(23)38)15-9-11-21(19(30)3)22-10-7-8-12-24(22)31/h7-15,17-19,32H,16H2,1-6H3,(H,34,37)
InChIKeyJVFJOCTZIARXSF-UHFFFAOYSA-N
XLogP3.55
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 175260247) is N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is COc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3Cl)C2C)ccc1CNC(C)C.
What is the InChIKey of N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is JVFJOCTZIARXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-18(2)32-16-20-13-14-25(33-27(20)40-6)30(34-26(37)23-17-35(4)29(39)36(5)28(23)38)15-9-11-21(19(30)3)22-10-7-8-12-24(22)31/h7-15,17-19,32H,16H2,1-6H3,(H,34,37).
What are the key properties of N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 564.09 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1-[6-methoxy-5-[(propan-2-ylamino)methyl]-2-pyridinyl]-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 175260247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).