4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

C14H18N4OS — CID 129338410

IUPAC4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
SMILESc1csc(CNc2nccc(N[C@@H]3CCCOC3)n2)c1
InChIInChI=1S/C14H18N4OS/c1-3-11(10-19-7-1)17-13-5-6-15-14(18-13)16-9-12-4-2-8-20-12/h2,4-6,8,11H,1,3,7,9-10H2,(H2,15,16,17,18)/t11-/m1/s1
InChIKeyMZKVYEIHYMUKHN-LLVKDONJSA-N
MW290.39 g/mol
LogP2.74
Rot. Bonds5

About 4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 129338410) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID129338410
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
SMILESc1csc(CNc2nccc(N[C@@H]3CCCOC3)n2)c1
InChIInChI=1S/C14H18N4OS/c1-3-11(10-19-7-1)17-13-5-6-15-14(18-13)16-9-12-4-2-8-20-12/h2,4-6,8,11H,1,3,7,9-10H2,(H2,15,16,17,18)/t11-/m1/s1
InChIKeyMZKVYEIHYMUKHN-LLVKDONJSA-N
XLogP2.74
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine (CID 129338410) is 4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine is c1csc(CNc2nccc(N[C@@H]3CCCOC3)n2)c1.
What is the InChIKey of 4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is MZKVYEIHYMUKHN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-3-11(10-19-7-1)17-13-5-6-15-14(18-13)16-9-12-4-2-8-20-12/h2,4-6,8,11H,1,3,7,9-10H2,(H2,15,16,17,18)/t11-/m1/s1.
What are the key properties of 4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 290.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3R)-oxan-3-yl]-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129338410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).