2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine

C20H29ClN8O8 — CID 160704977

IUPAC2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine
SMILESC[C@H]1COCCN1.Cc1nc(Cl)[nH]c(=O)c1[N+](=O)[O-].Cc1nc(N2CCOC[C@@H]2C)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O4.C5H4ClN3O3.C5H11NO/c1-6-5-18-4-3-13(6)10-11-7(2)8(14(16)17)9(15)12-10;1-2-3(9(11)12)4(10)8-5(6)7-2;1-5-4-7-3-2-6-5/h6H,3-5H2,1-2H3,(H,11,12,15);1H3,(H,7,8,10);5-6H,2-4H2,1H3/t6-;;5-/m0.0/s1
InChIKeyRRCKHARXXKMZRQ-KFAPTLNTSA-N
MW544.95 g/mol
LogP0.85
Rot. Bonds3

About 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine

2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine (PubChem CID 160704977) has the molecular formula C20H29ClN8O8 and a molecular weight of 544.95 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine.

Molecular Properties

Compound Name2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine
PubChem CID160704977
Molecular FormulaC20H29ClN8O8
Molecular Weight544.95 g/mol
Exact Mass544.18
IUPAC Name2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine
SMILESC[C@H]1COCCN1.Cc1nc(Cl)[nH]c(=O)c1[N+](=O)[O-].Cc1nc(N2CCOC[C@@H]2C)[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O4.C5H4ClN3O3.C5H11NO/c1-6-5-18-4-3-13(6)10-11-7(2)8(14(16)17)9(15)12-10;1-2-3(9(11)12)4(10)8-5(6)7-2;1-5-4-7-3-2-6-5/h6H,3-5H2,1-2H3,(H,11,12,15);1H3,(H,7,8,10);5-6H,2-4H2,1H3/t6-;;5-/m0.0/s1
InChIKeyRRCKHARXXKMZRQ-KFAPTLNTSA-N
XLogP0.85
TPSA211.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine with MolForge

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Related Compounds

6-Methyl-2-(morpholin-4-yl)-5-nitropyrimidin-4-ol
CID 135491613
4-methyl-2-(3-methylmorpholin-4-yl)-5-nitro-1H-pyrimidin-6-one
CID 135767920
6-Methyl-2-[(3S)-3-methyl-4-morpholinyl]-5-nitro-4(3H)-pyrimidinone
CID 136044542
2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-(3-methylmorpholin-4-yl)-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine
CID 160704976
2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;methane;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine
CID 161140678

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine?
The IUPAC name of 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine (CID 160704977) is 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine.
What is the SMILES notation for 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine?
The canonical SMILES for 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine is C[C@H]1COCCN1.Cc1nc(Cl)[nH]c(=O)c1[N+](=O)[O-].Cc1nc(N2CCOC[C@@H]2C)[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine?
The InChIKey is RRCKHARXXKMZRQ-KFAPTLNTSA-N. The full InChI is InChI=1S/C10H14N4O4.C5H4ClN3O3.C5H11NO/c1-6-5-18-4-3-13(6)10-11-7(2)8(14(16)17)9(15)12-10;1-2-3(9(11)12)4(10)8-5(6)7-2;1-5-4-7-3-2-6-5/h6H,3-5H2,1-2H3,(H,11,12,15);1H3,(H,7,8,10);5-6H,2-4H2,1H3/t6-;;5-/m0.0/s1.
What are the key properties of 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine?
2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine has a molecular weight of 544.95 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-nitro-1H-pyrimidin-6-one;4-methyl-2-[(3S)-3-methylmorpholin-4-yl]-5-nitro-1H-pyrimidin-6-one;(3S)-3-methylmorpholine is sourced from PubChem (CID 160704977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).