(2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal

C7H9N5O4 — CID 137048092

IUPAC(2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
SMILESC[C@H](C=O)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N5O4/c1-3(2-13)9-5-4(12(15)16)6(14)11-7(8)10-5/h2-3H,1H3,(H4,8,9,10,11,14)/t3-/m1/s1
InChIKeyDGHLKYWMCCWZEX-GSVOUGTGSA-N
MW227.18 g/mol
LogP-0.74
Rot. Bonds4

About (2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal

(2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal (PubChem CID 137048092) has the molecular formula C7H9N5O4 and a molecular weight of 227.18 g/mol. Its IUPAC name is (2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal.

Molecular Properties

Compound Name(2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
PubChem CID137048092
Molecular FormulaC7H9N5O4
Molecular Weight227.18 g/mol
Exact Mass227.07
IUPAC Name(2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
SMILESC[C@H](C=O)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N5O4/c1-3(2-13)9-5-4(12(15)16)6(14)11-7(8)10-5/h2-3H,1H3,(H4,8,9,10,11,14)/t3-/m1/s1
InChIKeyDGHLKYWMCCWZEX-GSVOUGTGSA-N
XLogP-0.74
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-amino-5-nitroso-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 135987607
[(2-Amino-1-methyl-5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]acetaldehyde
CID 45097985
Pyrimidine, 2-amino-4-formylmethylamino-6-hydroxy-5-nitro-
CID 171384086
N-[4-(ethylamino)-5-nitro-6-oxo-1H-pyrimidin-2-yl]acetamide
CID 137084781
2-amino-5-nitro-4-(3-oxobutan-2-ylamino)-1H-pyrimidin-6-one
CID 137119866
5-nitro-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 135817321
ethyl (2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137048091
(2S)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal
CID 137048093
2-Amino-6-(ethylamino)-5-nitro-4(3H)-pyrimidinone
CID 165347569
2-[(2-Amino-1,6-dihydro-5-nitro-6-oxo-4-pyrimidinyl)amino]propanal
CID 165350744

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal?
The IUPAC name of (2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal (CID 137048092) is (2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal.
What is the SMILES notation for (2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal?
The canonical SMILES for (2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal is C[C@H](C=O)Nc1nc(N)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal?
The InChIKey is DGHLKYWMCCWZEX-GSVOUGTGSA-N. The full InChI is InChI=1S/C7H9N5O4/c1-3(2-13)9-5-4(12(15)16)6(14)11-7(8)10-5/h2-3H,1H3,(H4,8,9,10,11,14)/t3-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal?
(2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal has a molecular weight of 227.18 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)amino]propanal is sourced from PubChem (CID 137048092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).