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

C21H24F6N4O5S — CID 155834193

IUPACN-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(NCC2CC2)nc(C2COCCN2Cc2ccsc2)n1
InChIInChI=1S/C17H22N4OS.2C2HF3O2/c1-2-13(1)9-19-16-3-5-18-17(20-16)15-11-22-7-6-21(15)10-14-4-8-23-12-14;2*3-2(4,5)1(6)7/h3-5,8,12-13,15H,1-2,6-7,9-11H2,(H,18,19,20);2*(H,6,7)
InChIKeyVDDIFRWRWKNBAO-UHFFFAOYSA-N
MW558.50 g/mol
LogP4.20
Rot. Bonds6

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

N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834193) has the molecular formula C21H24F6N4O5S and a molecular weight of 558.50 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834193
Molecular FormulaC21H24F6N4O5S
Molecular Weight558.50 g/mol
Exact Mass558.14
IUPAC NameN-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(NCC2CC2)nc(C2COCCN2Cc2ccsc2)n1
InChIInChI=1S/C17H22N4OS.2C2HF3O2/c1-2-13(1)9-19-16-3-5-18-17(20-16)15-11-22-7-6-21(15)10-14-4-8-23-12-14;2*3-2(4,5)1(6)7/h3-5,8,12-13,15H,1-2,6-7,9-11H2,(H,18,19,20);2*(H,6,7)
InChIKeyVDDIFRWRWKNBAO-UHFFFAOYSA-N
XLogP4.20
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155834193) is N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(NCC2CC2)nc(C2COCCN2Cc2ccsc2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VDDIFRWRWKNBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.2C2HF3O2/c1-2-13(1)9-19-16-3-5-18-17(20-16)15-11-22-7-6-21(15)10-14-4-8-23-12-14;2*3-2(4,5)1(6)7/h3-5,8,12-13,15H,1-2,6-7,9-11H2,(H,18,19,20);2*(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).