6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine

C16H15ClN4O3 — CID 10641352

IUPAC6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1N[C@H]1C=C[C@H]1COCc1ccccc1
InChIInChI=1S/C16H15ClN4O3/c17-15-14(21(22)23)16(19-10-18-15)20-13-7-6-12(13)9-24-8-11-4-2-1-3-5-11/h1-7,10,12-13H,8-9H2,(H,18,19,20)/t12-,13-/m0/s1
InChIKeyKMIPDVPGKIVUNC-STQMWFEESA-N
MW346.77 g/mol
LogP3.22
Rot. Bonds7

About 6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine

6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine (PubChem CID 10641352) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is 6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine
PubChem CID10641352
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1N[C@H]1C=C[C@H]1COCc1ccccc1
InChIInChI=1S/C16H15ClN4O3/c17-15-14(21(22)23)16(19-10-18-15)20-13-7-6-12(13)9-24-8-11-4-2-1-3-5-11/h1-7,10,12-13H,8-9H2,(H,18,19,20)/t12-,13-/m0/s1
InChIKeyKMIPDVPGKIVUNC-STQMWFEESA-N
XLogP3.22
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine
CID 62101847
5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80844165
[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate
CID 162471876
4-N-[(3aR,6R,6aS)-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-nitropyrimidine-4,6-diamine
CID 10364394
N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333
N'-(6-chloro-5-nitropyrimidin-4-yl)pyridine-2-carbohydrazide
CID 23477377
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
6-chloro-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 62101023
4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one
CID 106192268
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
6-chloro-N-(3-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62100386

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine (CID 10641352) is 6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1N[C@H]1C=C[C@H]1COCc1ccccc1.
What is the InChIKey of 6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine?
The InChIKey is KMIPDVPGKIVUNC-STQMWFEESA-N. The full InChI is InChI=1S/C16H15ClN4O3/c17-15-14(21(22)23)16(19-10-18-15)20-13-7-6-12(13)9-24-8-11-4-2-1-3-5-11/h1-7,10,12-13H,8-9H2,(H,18,19,20)/t12-,13-/m0/s1.
What are the key properties of 6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine?
6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine has a molecular weight of 346.77 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 10641352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).