1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea

C22H38N6O2 — CID 25184198

IUPAC1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea
SMILESCC(C)CNC(=O)Nc1nnc(C(=O)N2CCN[C@@H](CC(C)C)C2)cc1CC(C)C
InChIInChI=1S/C22H38N6O2/c1-14(2)9-17-11-19(26-27-20(17)25-22(30)24-12-16(5)6)21(29)28-8-7-23-18(13-28)10-15(3)4/h11,14-16,18,23H,7-10,12-13H2,1-6H3,(H2,24,25,27,30)/t18-/m0/s1
InChIKeyWEPNJDPEYBDLKM-SFHVURJKSA-N
MW418.59 g/mol
LogP2.91
Rot. Bonds8

About 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea

1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea (PubChem CID 25184198) has the molecular formula C22H38N6O2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea
PubChem CID25184198
Molecular FormulaC22H38N6O2
Molecular Weight418.59 g/mol
Exact Mass418.31
IUPAC Name1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea
SMILESCC(C)CNC(=O)Nc1nnc(C(=O)N2CCN[C@@H](CC(C)C)C2)cc1CC(C)C
InChIInChI=1S/C22H38N6O2/c1-14(2)9-17-11-19(26-27-20(17)25-22(30)24-12-16(5)6)21(29)28-8-7-23-18(13-28)10-15(3)4/h11,14-16,18,23H,7-10,12-13H2,1-6H3,(H2,24,25,27,30)/t18-/m0/s1
InChIKeyWEPNJDPEYBDLKM-SFHVURJKSA-N
XLogP2.91
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea?
The IUPAC name of 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea (CID 25184198) is 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea?
The canonical SMILES for 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea is CC(C)CNC(=O)Nc1nnc(C(=O)N2CCN[C@@H](CC(C)C)C2)cc1CC(C)C.
What is the InChIKey of 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea?
The InChIKey is WEPNJDPEYBDLKM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H38N6O2/c1-14(2)9-17-11-19(26-27-20(17)25-22(30)24-12-16(5)6)21(29)28-8-7-23-18(13-28)10-15(3)4/h11,14-16,18,23H,7-10,12-13H2,1-6H3,(H2,24,25,27,30)/t18-/m0/s1.
What are the key properties of 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea?
1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea has a molecular weight of 418.59 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[4-(2-methylpropyl)-6-[(3S)-3-(2-methylpropyl)piperazine-1-carbonyl]pyridazin-3-yl]urea is sourced from PubChem (CID 25184198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).