(3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine

C23H29ClN10O6 — CID 158265648

IUPAC(3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine
SMILESCc1nc(N2CCOC[C@@H]2C)nc(-n2ccnc2)c1[N+](=O)[O-].Cc1nc(N2CCOC[C@@H]2C)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3.C10H13ClN4O3/c1-9-7-22-6-5-18(9)13-15-10(2)11(19(20)21)12(16-13)17-4-3-14-8-17;1-6-5-18-4-3-14(6)10-12-7(2)8(15(16)17)9(11)13-10/h3-4,8-9H,5-7H2,1-2H3;6H,3-5H2,1-2H3/t9-;6-/m00/s1
InChIKeyGIKFKRVAJUEKCH-NRDCADONSA-N
MW577.00 g/mol
LogP2.68
Rot. Bonds5

About (3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine

(3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine (PubChem CID 158265648) has the molecular formula C23H29ClN10O6 and a molecular weight of 577.00 g/mol. Its IUPAC name is (3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine
PubChem CID158265648
Molecular FormulaC23H29ClN10O6
Molecular Weight577.00 g/mol
Exact Mass576.20
IUPAC Name(3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine
SMILESCc1nc(N2CCOC[C@@H]2C)nc(-n2ccnc2)c1[N+](=O)[O-].Cc1nc(N2CCOC[C@@H]2C)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N6O3.C10H13ClN4O3/c1-9-7-22-6-5-18(9)13-15-10(2)11(19(20)21)12(16-13)17-4-3-14-8-17;1-6-5-18-4-3-14(6)10-12-7(2)8(15(16)17)9(11)13-10/h3-4,8-9H,5-7H2,1-2H3;6H,3-5H2,1-2H3/t9-;6-/m00/s1
InChIKeyGIKFKRVAJUEKCH-NRDCADONSA-N
XLogP2.68
TPSA180.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.00
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;methanesulfonic acid
CID 137331932
4-imidazol-1-yl-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-amine
CID 80781643
4-(6-chloro-5-nitropyrimidin-4-yl)-3-methylmorpholine
CID 62102340
4-methyl-2-(3-methylmorpholin-4-yl)-5-nitro-1H-pyrimidin-6-one
CID 135767920
(3S)-4-[7-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 59703371
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
(3R)-3-methyl-4-[4-methyl-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155440037
(3R)-3-methyl-4-[4-methyl-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155439964
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)-3-ethylmorpholine
CID 62864577
4-(2-chloro-7-nitrothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 175333259
4-(4-chloro-6-imidazol-1-yl-1,3,5-triazin-2-yl)morpholine-3-carboxamide
CID 83098938

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine?
The IUPAC name of (3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine (CID 158265648) is (3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine.
What is the SMILES notation for (3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine?
The canonical SMILES for (3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine is Cc1nc(N2CCOC[C@@H]2C)nc(-n2ccnc2)c1[N+](=O)[O-].Cc1nc(N2CCOC[C@@H]2C)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of (3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine?
The InChIKey is GIKFKRVAJUEKCH-NRDCADONSA-N. The full InChI is InChI=1S/C13H16N6O3.C10H13ClN4O3/c1-9-7-22-6-5-18(9)13-15-10(2)11(19(20)21)12(16-13)17-4-3-14-8-17;1-6-5-18-4-3-14(6)10-12-7(2)8(15(16)17)9(11)13-10/h3-4,8-9H,5-7H2,1-2H3;6H,3-5H2,1-2H3/t9-;6-/m00/s1.
What are the key properties of (3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine?
(3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine has a molecular weight of 577.00 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine;(3S)-4-(4-imidazol-1-yl-6-methyl-5-nitropyrimidin-2-yl)-3-methylmorpholine is sourced from PubChem (CID 158265648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).