2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile

C20H22N4O2 — CID 56671786

IUPAC2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(c2ccc([C@H]3COc4ncnc(N)c4O3)cc2)CC1
InChIInChI=1S/C20H22N4O2/c21-10-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)17-11-25-20-18(26-17)19(22)23-12-24-20/h5-8,12-14,17H,1-4,9,11H2,(H2,22,23,24)/t13?,14?,17-/m1/s1
InChIKeyANLQIPIJDXZXNV-MQBCKMQZSA-N
MW350.42 g/mol
LogP3.76
Rot. Bonds3

About 2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile

2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile (PubChem CID 56671786) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile
PubChem CID56671786
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(c2ccc([C@H]3COc4ncnc(N)c4O3)cc2)CC1
InChIInChI=1S/C20H22N4O2/c21-10-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)17-11-25-20-18(26-17)19(22)23-12-24-20/h5-8,12-14,17H,1-4,9,11H2,(H2,22,23,24)/t13?,14?,17-/m1/s1
InChIKeyANLQIPIJDXZXNV-MQBCKMQZSA-N
XLogP3.76
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile (CID 56671786) is 2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile is N#CCC1CCC(c2ccc([C@H]3COc4ncnc(N)c4O3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile?
The InChIKey is ANLQIPIJDXZXNV-MQBCKMQZSA-N. The full InChI is InChI=1S/C20H22N4O2/c21-10-9-13-1-3-14(4-2-13)15-5-7-16(8-6-15)17-11-25-20-18(26-17)19(22)23-12-24-20/h5-8,12-14,17H,1-4,9,11H2,(H2,22,23,24)/t13?,14?,17-/m1/s1.
What are the key properties of 2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile?
2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile has a molecular weight of 350.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(6S)-4-amino-6,7-dihydro-[1,4]dioxino[2,3-d]pyrimidin-6-yl]phenyl]cyclohexyl]acetonitrile is sourced from PubChem (CID 56671786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).