2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate

C18H26ClN5O5 — CID 71469615

IUPAC2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate
SMILESCCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCC(=O)OCCO)CN1C
InChIInChI=1S/C18H26ClN5O5/c1-3-23(11-14-4-5-16(19)20-10-14)18-15(24(27)28)12-22(13-21(18)2)7-6-17(26)29-9-8-25/h4-5,10,25H,3,6-9,11-13H2,1-2H3
InChIKeyIDZQEDUCRLCPCN-UHFFFAOYSA-N
MW427.89 g/mol
LogP1.13
Rot. Bonds10

About 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate

2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate (PubChem CID 71469615) has the molecular formula C18H26ClN5O5 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate
PubChem CID71469615
Molecular FormulaC18H26ClN5O5
Molecular Weight427.89 g/mol
Exact Mass427.16
IUPAC Name2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate
SMILESCCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCC(=O)OCCO)CN1C
InChIInChI=1S/C18H26ClN5O5/c1-3-23(11-14-4-5-16(19)20-10-14)18-15(24(27)28)12-22(13-21(18)2)7-6-17(26)29-9-8-25/h4-5,10,25H,3,6-9,11-13H2,1-2H3
InChIKeyIDZQEDUCRLCPCN-UHFFFAOYSA-N
XLogP1.13
TPSA112.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate?
The IUPAC name of 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate (CID 71469615) is 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate.
What is the SMILES notation for 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate?
The canonical SMILES for 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate is CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCC(=O)OCCO)CN1C.
What is the InChIKey of 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate?
The InChIKey is IDZQEDUCRLCPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O5/c1-3-23(11-14-4-5-16(19)20-10-14)18-15(24(27)28)12-22(13-21(18)2)7-6-17(26)29-9-8-25/h4-5,10,25H,3,6-9,11-13H2,1-2H3.
What are the key properties of 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate?
2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate has a molecular weight of 427.89 g/mol, XLogP of 1.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[6-[(6-chloro-3-pyridinyl)methyl-ethylamino]-1-methyl-5-nitro-2,4-dihydropyrimidin-3-yl]propanoate is sourced from PubChem (CID 71469615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).