N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide

C20H25ClFN5O — CID 56682640

IUPACN-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H25ClFN5O/c1-20(2,3)25-19(28)27-8-6-26(7-9-27)18(14-11-23-13-24-12-14)16-5-4-15(21)10-17(16)22/h4-5,10-13,18H,6-9H2,1-3H3,(H,25,28)
InChIKeyKIYJWODNBBSFBS-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.48
Rot. Bonds3

About N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide

N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide (PubChem CID 56682640) has the molecular formula C20H25ClFN5O and a molecular weight of 405.91 g/mol. Its IUPAC name is N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide
PubChem CID56682640
Molecular FormulaC20H25ClFN5O
Molecular Weight405.91 g/mol
Exact Mass405.17
IUPAC NameN-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C20H25ClFN5O/c1-20(2,3)25-19(28)27-8-6-26(7-9-27)18(14-11-23-13-24-12-14)16-5-4-15(21)10-17(16)22/h4-5,10-13,18H,6-9H2,1-3H3,(H,25,28)
InChIKeyKIYJWODNBBSFBS-UHFFFAOYSA-N
XLogP3.48
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide (CID 56682640) is N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(C(c2cncnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide?
The InChIKey is KIYJWODNBBSFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O/c1-20(2,3)25-19(28)27-8-6-26(7-9-27)18(14-11-23-13-24-12-14)16-5-4-15(21)10-17(16)22/h4-5,10-13,18H,6-9H2,1-3H3,(H,25,28).
What are the key properties of N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide?
N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide has a molecular weight of 405.91 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(4-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide is sourced from PubChem (CID 56682640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).