1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea

C20H27ClN6O2 — CID 23152966

IUPAC1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCNC(=O)Nc2cc(Oc3ccc(N)c(Cl)c3)ccn2)CC1
InChIInChI=1S/C20H27ClN6O2/c1-26-9-11-27(12-10-26)8-2-6-24-20(28)25-19-14-16(5-7-23-19)29-15-3-4-18(22)17(21)13-15/h3-5,7,13-14H,2,6,8-12,22H2,1H3,(H2,23,24,25,28)
InChIKeyCWKLUOYVQZJCOM-UHFFFAOYSA-N
MW418.93 g/mol
LogP2.87
Rot. Bonds7

About 1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea

1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 23152966) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID23152966
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCNC(=O)Nc2cc(Oc3ccc(N)c(Cl)c3)ccn2)CC1
InChIInChI=1S/C20H27ClN6O2/c1-26-9-11-27(12-10-26)8-2-6-24-20(28)25-19-14-16(5-7-23-19)29-15-3-4-18(22)17(21)13-15/h3-5,7,13-14H,2,6,8-12,22H2,1H3,(H2,23,24,25,28)
InChIKeyCWKLUOYVQZJCOM-UHFFFAOYSA-N
XLogP2.87
TPSA95.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 23152966) is 1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCNC(=O)Nc2cc(Oc3ccc(N)c(Cl)c3)ccn2)CC1.
What is the InChIKey of 1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is CWKLUOYVQZJCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c1-26-9-11-27(12-10-26)8-2-6-24-20(28)25-19-14-16(5-7-23-19)29-15-3-4-18(22)17(21)13-15/h3-5,7,13-14H,2,6,8-12,22H2,1H3,(H2,23,24,25,28).
What are the key properties of 1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 418.93 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-3-chlorophenoxy)-2-pyridinyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 23152966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).