1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea

C19H25FN6O4 — CID 23153258

IUPAC1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea
SMILESCCN(CC)CCCN(C)C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1
InChIInChI=1S/C19H25FN6O4/c1-4-25(5-2)10-6-9-24(3)19(27)23-17-12-18(22-13-21-17)30-16-8-7-14(26(28)29)11-15(16)20/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,21,22,23,27)
InChIKeyIKBQVYBYMHBVBC-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.51
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea

1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea (PubChem CID 23153258) has the molecular formula C19H25FN6O4 and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea
PubChem CID23153258
Molecular FormulaC19H25FN6O4
Molecular Weight420.45 g/mol
Exact Mass420.19
IUPAC Name1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea
SMILESCCN(CC)CCCN(C)C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1
InChIInChI=1S/C19H25FN6O4/c1-4-25(5-2)10-6-9-24(3)19(27)23-17-12-18(22-13-21-17)30-16-8-7-14(26(28)29)11-15(16)20/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,21,22,23,27)
InChIKeyIKBQVYBYMHBVBC-UHFFFAOYSA-N
XLogP3.51
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.51
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 1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea (CID 23153258) is 1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea is CCN(CC)CCCN(C)C(=O)Nc1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea?
The InChIKey is IKBQVYBYMHBVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O4/c1-4-25(5-2)10-6-9-24(3)19(27)23-17-12-18(22-13-21-17)30-16-8-7-14(26(28)29)11-15(16)20/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,21,22,23,27).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea?
1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea has a molecular weight of 420.45 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 23153258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).