(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid

C13H17ClN4O5 — CID 141302821

IUPAC(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid
SMILESCC[C@H](C(=O)O)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H17ClN4O5/c1-2-9(12(19)20)17(8-3-5-23-6-4-8)11-10(18(21)22)7-15-13(14)16-11/h7-9H,2-6H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyDVGOPAISGIZCMJ-SECBINFHSA-N
MW344.76 g/mol
LogP1.89
Rot. Bonds6

About (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid

(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid (PubChem CID 141302821) has the molecular formula C13H17ClN4O5 and a molecular weight of 344.76 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid
PubChem CID141302821
Molecular FormulaC13H17ClN4O5
Molecular Weight344.76 g/mol
Exact Mass344.09
IUPAC Name(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid
SMILESCC[C@H](C(=O)O)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H17ClN4O5/c1-2-9(12(19)20)17(8-3-5-23-6-4-8)11-10(18(21)22)7-15-13(14)16-11/h7-9H,2-6H2,1H3,(H,19,20)/t9-/m1/s1
InChIKeyDVGOPAISGIZCMJ-SECBINFHSA-N
XLogP1.89
TPSA118.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid?
The IUPAC name of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid (CID 141302821) is (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid?
The canonical SMILES for (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid is CC[C@H](C(=O)O)N(c1nc(Cl)ncc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid?
The InChIKey is DVGOPAISGIZCMJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17ClN4O5/c1-2-9(12(19)20)17(8-3-5-23-6-4-8)11-10(18(21)22)7-15-13(14)16-11/h7-9H,2-6H2,1H3,(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid?
(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid has a molecular weight of 344.76 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-(oxan-4-yl)amino]butanoic acid is sourced from PubChem (CID 141302821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).