[1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid

C22H24N6O4 — CID 71087497

IUPAC[1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCCN(c2nccc(C=C3C(=O)NC(=O)N3Cc3ccccc3)n2)C1
InChIInChI=1S/C22H24N6O4/c29-19-18(28(21(30)26-19)14-15-5-2-1-3-6-15)11-17-8-9-23-20(25-17)27-10-4-7-16(13-27)12-24-22(31)32/h1-3,5-6,8-9,11,16,24H,4,7,10,12-14H2,(H,31,32)(H,26,29,30)
InChIKeyAOXFYHQRYIUKFY-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.05
Rot. Bonds6

About [1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid

[1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid (PubChem CID 71087497) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is [1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid
PubChem CID71087497
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name[1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCCN(c2nccc(C=C3C(=O)NC(=O)N3Cc3ccccc3)n2)C1
InChIInChI=1S/C22H24N6O4/c29-19-18(28(21(30)26-19)14-15-5-2-1-3-6-15)11-17-8-9-23-20(25-17)27-10-4-7-16(13-27)12-24-22(31)32/h1-3,5-6,8-9,11,16,24H,4,7,10,12-14H2,(H,31,32)(H,26,29,30)
InChIKeyAOXFYHQRYIUKFY-UHFFFAOYSA-N
XLogP2.05
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methyl]carbamate
CID 58312863
[1-(4-naphthalen-2-ylpyrimidin-2-yl)piperidin-3-yl]methylcarbamic acid
CID 68730055
[1-(4-chloropyrimidin-2-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 87372576
5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123444582
(5Z)-5-[[2-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58312832
5-[[2-[4-[(2-phenylethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 77145005
5-[[2-(3-hydroxypiperidin-1-yl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76757026
N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-indole-6-carboxamide
CID 77088126
N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-pyrrole-3-carboxamide
CID 90652236
5-[[2-[3-(methylamino)piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75992125
[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 123650102
2-[(5Z)-5-[[2-[3-[(dimethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
CID 174794698

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid (CID 71087497) is [1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid is O=C(O)NCC1CCCN(c2nccc(C=C3C(=O)NC(=O)N3Cc3ccccc3)n2)C1.
What is the InChIKey of [1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid?
The InChIKey is AOXFYHQRYIUKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c29-19-18(28(21(30)26-19)14-15-5-2-1-3-6-15)11-17-8-9-23-20(25-17)27-10-4-7-16(13-27)12-24-22(31)32/h1-3,5-6,8-9,11,16,24H,4,7,10,12-14H2,(H,31,32)(H,26,29,30).
What are the key properties of [1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid?
[1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid has a molecular weight of 436.47 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 71087497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).