1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide

C20H34N6O4 — CID 171536740

IUPAC1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC(N[C@H]3CO[C@H]3CCN)CC2)c1=O
InChIInChI=1S/C20H34N6O4/c1-2-3-10-25-18(27)16(17(22)23)19(28)26(20(25)29)13-6-4-12(5-7-13)24-14-11-30-15(14)8-9-21/h12-15,24,27H,2-11,21H2,1H3,(H3,22,23)/t12?,13?,14-,15-/m0/s1
InChIKeyCNVNGBYOWUKWMB-WUCCLRPBSA-N
MW422.53 g/mol
LogP-0.01
Rot. Bonds9

About 1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide

1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide (PubChem CID 171536740) has the molecular formula C20H34N6O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide.

Molecular Properties

Compound Name1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
PubChem CID171536740
Molecular FormulaC20H34N6O4
Molecular Weight422.53 g/mol
Exact Mass422.26
IUPAC Name1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC(N[C@H]3CO[C@H]3CCN)CC2)c1=O
InChIInChI=1S/C20H34N6O4/c1-2-3-10-25-18(27)16(17(22)23)19(28)26(20(25)29)13-6-4-12(5-7-13)24-14-11-30-15(14)8-9-21/h12-15,24,27H,2-11,21H2,1H3,(H3,22,23)/t12?,13?,14-,15-/m0/s1
InChIKeyCNVNGBYOWUKWMB-WUCCLRPBSA-N
XLogP-0.01
TPSA161.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide?
The IUPAC name of 1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide (CID 171536740) is 1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide.
What is the SMILES notation for 1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide?
The canonical SMILES for 1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide is [H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(C2CCC(N[C@H]3CO[C@H]3CCN)CC2)c1=O.
What is the InChIKey of 1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide?
The InChIKey is CNVNGBYOWUKWMB-WUCCLRPBSA-N. The full InChI is InChI=1S/C20H34N6O4/c1-2-3-10-25-18(27)16(17(22)23)19(28)26(20(25)29)13-6-4-12(5-7-13)24-14-11-30-15(14)8-9-21/h12-15,24,27H,2-11,21H2,1H3,(H3,22,23)/t12?,13?,14-,15-/m0/s1.
What are the key properties of 1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide?
1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide has a molecular weight of 422.53 g/mol, XLogP of -0.01, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,3S)-2-(2-aminoethyl)oxetan-3-yl]amino]cyclohexyl]-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide is sourced from PubChem (CID 171536740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).