N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C21H28ClN5O2 — CID 155883353

IUPACN-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCCCn1cc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3Cl)N2)cn1
InChIInChI=1S/C21H28ClN5O2/c1-4-7-27-12-15(11-24-27)18-9-19(28)26-20(25-18)16-8-14(5-6-17(16)22)10-23-21(29)13(2)3/h5-6,8,11-13,18,20,25H,4,7,9-10H2,1-3H3,(H,23,29)(H,26,28)
InChIKeyXWDHGJVUWICDLM-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.07
Rot. Bonds7

About N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883353) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883353
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC NameN-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCCCn1cc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3Cl)N2)cn1
InChIInChI=1S/C21H28ClN5O2/c1-4-7-27-12-15(11-24-27)18-9-19(28)26-20(25-18)16-8-14(5-6-17(16)22)10-23-21(29)13(2)3/h5-6,8,11-13,18,20,25H,4,7,9-10H2,1-3H3,(H,23,29)(H,26,28)
InChIKeyXWDHGJVUWICDLM-UHFFFAOYSA-N
XLogP3.07
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883353) is N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CCCn1cc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3Cl)N2)cn1.
What is the InChIKey of N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is XWDHGJVUWICDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-4-7-27-12-15(11-24-27)18-9-19(28)26-20(25-18)16-8-14(5-6-17(16)22)10-23-21(29)13(2)3/h5-6,8,11-13,18,20,25H,4,7,9-10H2,1-3H3,(H,23,29)(H,26,28).
What are the key properties of N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 417.94 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-oxo-6-(1-propylpyrazol-4-yl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).