6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine

C12H18ClN5O2 — CID 62994227

IUPAC6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine
SMILESCC(CNc1ncnc(Cl)c1[N+](=O)[O-])CN1CCCC1
InChIInChI=1S/C12H18ClN5O2/c1-9(7-17-4-2-3-5-17)6-14-12-10(18(19)20)11(13)15-8-16-12/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyRXJFWOJHARQGSH-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.18
Rot. Bonds6

About 6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine

6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine (PubChem CID 62994227) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine
PubChem CID62994227
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC Name6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine
SMILESCC(CNc1ncnc(Cl)c1[N+](=O)[O-])CN1CCCC1
InChIInChI=1S/C12H18ClN5O2/c1-9(7-17-4-2-3-5-17)6-14-12-10(18(19)20)11(13)15-8-16-12/h8-9H,2-7H2,1H3,(H,14,15,16)
InChIKeyRXJFWOJHARQGSH-UHFFFAOYSA-N
XLogP2.18
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
CID 80711380
6-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471625
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107154935
5-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 83266893
1,3-dimethyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyrazol-5-amine
CID 62992662
6-chloro-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 114128802
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
5-ethyl-6-hydrazinyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)pyrimidin-4-amine
CID 80913903
N-(2-methyl-3-piperidin-1-ylpropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62832802

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine (CID 62994227) is 6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine is CC(CNc1ncnc(Cl)c1[N+](=O)[O-])CN1CCCC1.
What is the InChIKey of 6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine?
The InChIKey is RXJFWOJHARQGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c1-9(7-17-4-2-3-5-17)6-14-12-10(18(19)20)11(13)15-8-16-12/h8-9H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine has a molecular weight of 299.76 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62994227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).