1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea

C21H27N7O3 — CID 135258974

IUPAC1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea
SMILESCCCNC(=O)Nc1nccc(Nc2cc(C)c3n(c2=O)C2(CCCCC2)NC3=O)n1
InChIInChI=1S/C21H27N7O3/c1-3-10-23-20(31)26-19-22-11-7-15(25-19)24-14-12-13(2)16-17(29)27-21(28(16)18(14)30)8-5-4-6-9-21/h7,11-12H,3-6,8-10H2,1-2H3,(H,27,29)(H3,22,23,24,25,26,31)
InChIKeyAEKVKLYUXPQRDB-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea

1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea (PubChem CID 135258974) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea.

Molecular Properties

Compound Name1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea
PubChem CID135258974
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea
SMILESCCCNC(=O)Nc1nccc(Nc2cc(C)c3n(c2=O)C2(CCCCC2)NC3=O)n1
InChIInChI=1S/C21H27N7O3/c1-3-10-23-20(31)26-19-22-11-7-15(25-19)24-14-12-13(2)16-17(29)27-21(28(16)18(14)30)8-5-4-6-9-21/h7,11-12H,3-6,8-10H2,1-2H3,(H,27,29)(H3,22,23,24,25,26,31)
InChIKeyAEKVKLYUXPQRDB-UHFFFAOYSA-N
XLogP2.58
TPSA130.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea?
The IUPAC name of 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea (CID 135258974) is 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea.
What is the SMILES notation for 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea?
The canonical SMILES for 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea is CCCNC(=O)Nc1nccc(Nc2cc(C)c3n(c2=O)C2(CCCCC2)NC3=O)n1.
What is the InChIKey of 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea?
The InChIKey is AEKVKLYUXPQRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-3-10-23-20(31)26-19-22-11-7-15(25-19)24-14-12-13(2)16-17(29)27-21(28(16)18(14)30)8-5-4-6-9-21/h7,11-12H,3-6,8-10H2,1-2H3,(H,27,29)(H3,22,23,24,25,26,31).
What are the key properties of 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea?
1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea has a molecular weight of 425.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]pyrimidin-2-yl]-3-propylurea is sourced from PubChem (CID 135258974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).