4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine

C16H22N4O2 — CID 129429968

IUPAC4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine
SMILESc1nc(N[C@H]2C[C@H]3CC[C@H]2O3)cc(N[C@H]2C[C@H]3CC[C@H]2O3)n1
InChIInChI=1S/C16H22N4O2/c1-3-13-11(5-9(1)21-13)19-15-7-16(18-8-17-15)20-12-6-10-2-4-14(12)22-10/h7-14H,1-6H2,(H2,17,18,19,20)/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyREYVTHJIPMOLLX-UYYXNEDZSA-N
MW302.38 g/mol
LogP1.94
Rot. Bonds4

About 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine

4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine (PubChem CID 129429968) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine
PubChem CID129429968
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine
SMILESc1nc(N[C@H]2C[C@H]3CC[C@H]2O3)cc(N[C@H]2C[C@H]3CC[C@H]2O3)n1
InChIInChI=1S/C16H22N4O2/c1-3-13-11(5-9(1)21-13)19-15-7-16(18-8-17-15)20-12-6-10-2-4-14(12)22-10/h7-14H,1-6H2,(H2,17,18,19,20)/t9-,10-,11+,12+,13-,14-/m1/s1
InChIKeyREYVTHJIPMOLLX-UYYXNEDZSA-N
XLogP1.94
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

6-ethoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
CID 80720746
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 80602272
N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-thiadiazol-5-amine
CID 130757974
5-fluoro-6-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
CID 103760464
2-tert-butyl-6-N-ethyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,6-diamine
CID 80956653
6-hydrazinyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-propylpyrimidin-4-amine
CID 80947083
6-N-ethyl-5-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,6-diamine
CID 80853390
5-ethyl-6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,6-diamine
CID 80853830
6-hydrazinyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-propan-2-ylpyrimidin-4-amine
CID 80926873
6-N-methyl-4-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)pyrimidine-4,6-diamine
CID 114267447
6-ethoxy-4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine-4,5-diamine
CID 80714776
3,5-dichloro-6-hydrazinyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-2-amine
CID 102762310

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine (CID 129429968) is 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine is c1nc(N[C@H]2C[C@H]3CC[C@H]2O3)cc(N[C@H]2C[C@H]3CC[C@H]2O3)n1.
What is the InChIKey of 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine?
The InChIKey is REYVTHJIPMOLLX-UYYXNEDZSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-13-11(5-9(1)21-13)19-15-7-16(18-8-17-15)20-12-6-10-2-4-14(12)22-10/h7-14H,1-6H2,(H2,17,18,19,20)/t9-,10-,11+,12+,13-,14-/m1/s1.
What are the key properties of 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine?
4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine has a molecular weight of 302.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 129429968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).