2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine

C10H13ClN4O3 — CID 114265069

IUPAC2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine
SMILESC=CCOC(C)CNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN4O3/c1-3-4-18-7(2)5-12-9-8(15(16)17)6-13-10(11)14-9/h3,6-7H,1,4-5H2,2H3,(H,12,13,14)
InChIKeySPZAGRKCUBUENJ-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.04
Rot. Bonds7

About 2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine

2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine (PubChem CID 114265069) has the molecular formula C10H13ClN4O3 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine
PubChem CID114265069
Molecular FormulaC10H13ClN4O3
Molecular Weight272.69 g/mol
Exact Mass272.07
IUPAC Name2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine
SMILESC=CCOC(C)CNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN4O3/c1-3-4-18-7(2)5-12-9-8(15(16)17)6-13-10(11)14-9/h3,6-7H,1,4-5H2,2H3,(H,12,13,14)
InChIKeySPZAGRKCUBUENJ-UHFFFAOYSA-N
XLogP2.04
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.04
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

2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114264812
5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263328
2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine
CID 106196060
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine
CID 114096267
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 101423547

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine (CID 114265069) is 2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine is C=CCOC(C)CNc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine?
The InChIKey is SPZAGRKCUBUENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O3/c1-3-4-18-7(2)5-12-9-8(15(16)17)6-13-10(11)14-9/h3,6-7H,1,4-5H2,2H3,(H,12,13,14).
What are the key properties of 2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine?
2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine has a molecular weight of 272.69 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine is sourced from PubChem (CID 114265069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).