3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

C28H31ClN6O4 — CID 509275

IUPAC3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CC3CCN(C(=O)c4ccc(Cn5cc(Cl)cn5)o4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C28H31ClN6O4/c1-3-20-12-22(5-4-18(20)2)31-25-13-26(36)35(28(38)32-25)15-19-8-10-33(11-9-19)27(37)24-7-6-23(39-24)17-34-16-21(29)14-30-34/h4-7,12-14,16,19,31H,3,8-11,15,17H2,1-2H3,(H,32,38)
InChIKeyUUFQGITVXQKASO-UHFFFAOYSA-N
MW551.05 g/mol
LogP4.19
Rot. Bonds8

About 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione

3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (PubChem CID 509275) has the molecular formula C28H31ClN6O4 and a molecular weight of 551.05 g/mol. Its IUPAC name is 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
PubChem CID509275
Molecular FormulaC28H31ClN6O4
Molecular Weight551.05 g/mol
Exact Mass550.21
IUPAC Name3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
SMILESCCc1cc(Nc2cc(=O)n(CC3CCN(C(=O)c4ccc(Cn5cc(Cl)cn5)o4)CC3)c(=O)[nH]2)ccc1C
InChIInChI=1S/C28H31ClN6O4/c1-3-20-12-22(5-4-18(20)2)31-25-13-26(36)35(28(38)32-25)15-19-8-10-33(11-9-19)27(37)24-7-6-23(39-24)17-34-16-21(29)14-30-34/h4-7,12-14,16,19,31H,3,8-11,15,17H2,1-2H3,(H,32,38)
InChIKeyUUFQGITVXQKASO-UHFFFAOYSA-N
XLogP4.19
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.05
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione (CID 509275) is 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is CCc1cc(Nc2cc(=O)n(CC3CCN(C(=O)c4ccc(Cn5cc(Cl)cn5)o4)CC3)c(=O)[nH]2)ccc1C.
What is the InChIKey of 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
The InChIKey is UUFQGITVXQKASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O4/c1-3-20-12-22(5-4-18(20)2)31-25-13-26(36)35(28(38)32-25)15-19-8-10-33(11-9-19)27(37)24-7-6-23(39-24)17-34-16-21(29)14-30-34/h4-7,12-14,16,19,31H,3,8-11,15,17H2,1-2H3,(H,32,38).
What are the key properties of 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione?
3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione has a molecular weight of 551.05 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[(4-chloropyrazol-1-yl)methyl]furan-2-carbonyl]piperidin-4-yl]methyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 509275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).