N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C18H22F3N5O3S — CID 171694257

IUPACN-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(NCC2CC2)nc(C2COCCN2Cc2nccs2)n1
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-2-12(1)9-19-14-3-4-18-16(20-14)13-11-22-7-6-21(13)10-15-17-5-8-23-15;3-2(4,5)1(6)7/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,18,19,20);(H,6,7)
InChIKeyIGXJJSHJMMDDBG-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.96
Rot. Bonds6

About N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 171694257) has the molecular formula C18H22F3N5O3S and a molecular weight of 445.47 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID171694257
Molecular FormulaC18H22F3N5O3S
Molecular Weight445.47 g/mol
Exact Mass445.14
IUPAC NameN-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(NCC2CC2)nc(C2COCCN2Cc2nccs2)n1
InChIInChI=1S/C16H21N5OS.C2HF3O2/c1-2-12(1)9-19-14-3-4-18-16(20-14)13-11-22-7-6-21(13)10-15-17-5-8-23-15;3-2(4,5)1(6)7/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,18,19,20);(H,6,7)
InChIKeyIGXJJSHJMMDDBG-UHFFFAOYSA-N
XLogP2.96
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 171694257) is N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(NCC2CC2)nc(C2COCCN2Cc2nccs2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IGXJJSHJMMDDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS.C2HF3O2/c1-2-12(1)9-19-14-3-4-18-16(20-14)13-11-22-7-6-21(13)10-15-17-5-8-23-15;3-2(4,5)1(6)7/h3-5,8,12-13H,1-2,6-7,9-11H2,(H,18,19,20);(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 445.47 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(1,3-thiazol-2-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).