2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine

C22H30F3N5O2 — CID 158405539

IUPAC2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine
SMILESCC1(COc2ccc(C3(N)N=CC(C(F)(F)F)=C(NCC4CCNCC4)N3)cc2)COC1
InChIInChI=1S/C22H30F3N5O2/c1-20(12-31-13-20)14-32-17-4-2-16(3-5-17)22(26)29-11-18(21(23,24)25)19(30-22)28-10-15-6-8-27-9-7-15/h2-5,11,15,27-28,30H,6-10,12-14,26H2,1H3
InChIKeyNAVUOGCFBGJQFC-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.21
Rot. Bonds7

About 2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine

2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine (PubChem CID 158405539) has the molecular formula C22H30F3N5O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine.

Molecular Properties

Compound Name2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine
PubChem CID158405539
Molecular FormulaC22H30F3N5O2
Molecular Weight453.51 g/mol
Exact Mass453.24
IUPAC Name2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine
SMILESCC1(COc2ccc(C3(N)N=CC(C(F)(F)F)=C(NCC4CCNCC4)N3)cc2)COC1
InChIInChI=1S/C22H30F3N5O2/c1-20(12-31-13-20)14-32-17-4-2-16(3-5-17)22(26)29-11-18(21(23,24)25)19(30-22)28-10-15-6-8-27-9-7-15/h2-5,11,15,27-28,30H,6-10,12-14,26H2,1H3
InChIKeyNAVUOGCFBGJQFC-UHFFFAOYSA-N
XLogP2.21
TPSA92.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine?
The IUPAC name of 2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine (CID 158405539) is 2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine.
What is the SMILES notation for 2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine?
The canonical SMILES for 2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine is CC1(COc2ccc(C3(N)N=CC(C(F)(F)F)=C(NCC4CCNCC4)N3)cc2)COC1.
What is the InChIKey of 2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine?
The InChIKey is NAVUOGCFBGJQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O2/c1-20(12-31-13-20)14-32-17-4-2-16(3-5-17)22(26)29-11-18(21(23,24)25)19(30-22)28-10-15-6-8-27-9-7-15/h2-5,11,15,27-28,30H,6-10,12-14,26H2,1H3.
What are the key properties of 2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine?
2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine has a molecular weight of 453.51 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-6-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-1H-pyrimidine-2,6-diamine is sourced from PubChem (CID 158405539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).