N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide

C18H25Cl2N5O4 — CID 154946830

IUPACN-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide
SMILESCC(=O)NCCOC1CC(COc2ncnc(OC/C(N)=C/C=C(\N)Cl)c2Cl)C1
InChIInChI=1S/C18H25Cl2N5O4/c1-11(26)23-4-5-27-14-6-12(7-14)8-28-17-16(20)18(25-10-24-17)29-9-13(21)2-3-15(19)22/h2-3,10,12,14H,4-9,21-22H2,1H3,(H,23,26)/b13-2-,15-3-
InChIKeyBLGVSKHXBSAQJW-JHMDCKTDSA-N
MW446.34 g/mol
LogP1.70
Rot. Bonds11

About N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide

N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide (PubChem CID 154946830) has the molecular formula C18H25Cl2N5O4 and a molecular weight of 446.34 g/mol. Its IUPAC name is N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide
PubChem CID154946830
Molecular FormulaC18H25Cl2N5O4
Molecular Weight446.34 g/mol
Exact Mass445.13
IUPAC NameN-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide
SMILESCC(=O)NCCOC1CC(COc2ncnc(OC/C(N)=C/C=C(\N)Cl)c2Cl)C1
InChIInChI=1S/C18H25Cl2N5O4/c1-11(26)23-4-5-27-14-6-12(7-14)8-28-17-16(20)18(25-10-24-17)29-9-13(21)2-3-15(19)22/h2-3,10,12,14H,4-9,21-22H2,1H3,(H,23,26)/b13-2-,15-3-
InChIKeyBLGVSKHXBSAQJW-JHMDCKTDSA-N
XLogP1.70
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-[[5-chloro-6-(cyclopropylmethoxy)pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide
CID 154947029
(1E,3Z)-1-chloro-5-(5-chloro-6-methoxypyrimidin-4-yl)oxypenta-1,3-diene-1,4-diamine
CID 144830209
N-[2-[3-[(5-fluoro-6-phenylmethoxypyrimidin-4-yl)oxymethyl]cyclobutyl]oxyethyl]acetamide
CID 144830519
N-[2-[3-[[4-(4-fluorophenyl)-3-methoxy-2-pyridinyl]oxymethyl]cyclobutyl]oxyethyl]acetamide
CID 154946964
N-(2-cyclobutyloxyethyl)acetamide;[7-(cyclopropylmethyl)-4-methoxypyrrolo[2,3-d]pyrimidin-5-yl]methanamine
CID 144830286
N-[(2S)-1-[3-[[6-[benzyl(methyl)amino]-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497894
N-[(2S)-1-[3-[[3-chloro-4-(2-methoxyethoxy)-2-pyridinyl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497759
N-[(2S)-1-[3-[[6-(1,3-benzoxazol-2-yl)-5-chloropyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122497089
5-chloro-N-(2-cycloheptyloxyethyl)pyrimidine-4-carboxamide
CID 99775439
N-[2-(4-aminocyclohexyl)oxyethyl]-2H-triazole-4-carboxamide
CID 55251521
N-[2-(4-aminocyclohexyl)oxyethyl]-5-chloro-2-methylbenzamide
CID 82871139
N-[(2S)-1-[3-[[5-fluoro-6-[(4-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
CID 122498053

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide?
The IUPAC name of N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide (CID 154946830) is N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide.
What is the SMILES notation for N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide?
The canonical SMILES for N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide is CC(=O)NCCOC1CC(COc2ncnc(OC/C(N)=C/C=C(\N)Cl)c2Cl)C1.
What is the InChIKey of N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide?
The InChIKey is BLGVSKHXBSAQJW-JHMDCKTDSA-N. The full InChI is InChI=1S/C18H25Cl2N5O4/c1-11(26)23-4-5-27-14-6-12(7-14)8-28-17-16(20)18(25-10-24-17)29-9-13(21)2-3-15(19)22/h2-3,10,12,14H,4-9,21-22H2,1H3,(H,23,26)/b13-2-,15-3-.
What are the key properties of N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide?
N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide has a molecular weight of 446.34 g/mol, XLogP of 1.70, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-chloro-6-[(2Z,4E)-2,5-diamino-5-chloropenta-2,4-dienoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxyethyl]acetamide is sourced from PubChem (CID 154946830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).