N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide

C23H27ClFN5O3 — CID 155883506

IUPACN-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnc(OCC4CC4)nc3)N2)c1F
InChIInChI=1S/C23H27ClFN5O3/c1-2-3-18(31)26-9-14-6-7-16(24)20(21(14)25)22-29-17(8-19(32)30-22)15-10-27-23(28-11-15)33-12-13-4-5-13/h6-7,10-11,13,17,22,29H,2-5,8-9,12H2,1H3,(H,26,31)(H,30,32)
InChIKeyZPUODCRYCQEVSO-UHFFFAOYSA-N
MW475.95 g/mol
LogP3.32
Rot. Bonds9

About N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide

N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide (PubChem CID 155883506) has the molecular formula C23H27ClFN5O3 and a molecular weight of 475.95 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide
PubChem CID155883506
Molecular FormulaC23H27ClFN5O3
Molecular Weight475.95 g/mol
Exact Mass475.18
IUPAC NameN-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnc(OCC4CC4)nc3)N2)c1F
InChIInChI=1S/C23H27ClFN5O3/c1-2-3-18(31)26-9-14-6-7-16(24)20(21(14)25)22-29-17(8-19(32)30-22)15-10-27-23(28-11-15)33-12-13-4-5-13/h6-7,10-11,13,17,22,29H,2-5,8-9,12H2,1H3,(H,26,31)(H,30,32)
InChIKeyZPUODCRYCQEVSO-UHFFFAOYSA-N
XLogP3.32
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

US10710967, Example 215
CID 155883433
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452520
N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3223370
[4-[(4-Chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-cyclopropylmethanone
CID 56665733
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 90654569
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide
CID 90654573
(3R)-N-[2-(4-chlorophenyl)ethyl]-1-(5-fluoro-4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 90654574
US10710967, Example 103
CID 155883326
US10710967, Example 116
CID 155883339
US10710967, Example 128
CID 155883350
US10710967, Example 153
CID 155883372
US10710967, Example 155
CID 155883374

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
The IUPAC name of N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide (CID 155883506) is N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide is CCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3cnc(OCC4CC4)nc3)N2)c1F.
What is the InChIKey of N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
The InChIKey is ZPUODCRYCQEVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O3/c1-2-3-18(31)26-9-14-6-7-16(24)20(21(14)25)22-29-17(8-19(32)30-22)15-10-27-23(28-11-15)33-12-13-4-5-13/h6-7,10-11,13,17,22,29H,2-5,8-9,12H2,1H3,(H,26,31)(H,30,32).
What are the key properties of N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide?
N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide has a molecular weight of 475.95 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[2-(cyclopropylmethoxy)pyrimidin-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluorophenyl]methyl]butanamide is sourced from PubChem (CID 155883506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).