3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

C23H21N9O — CID 44627682

IUPAC3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
SMILESCn1nnc(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C23H21N9O/c1-31-29-22(28-30-31)17-2-4-19(5-3-17)26-23-25-7-6-21(27-23)18-12-16(15-24)13-20(14-18)32-8-10-33-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,25,26,27)
InChIKeyCEJFYMKXALJHTD-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.79
Rot. Bonds5

About 3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile (PubChem CID 44627682) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
PubChem CID44627682
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
SMILESCn1nnc(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C23H21N9O/c1-31-29-22(28-30-31)17-2-4-19(5-3-17)26-23-25-7-6-21(27-23)18-12-16(15-24)13-20(14-18)32-8-10-33-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,25,26,27)
InChIKeyCEJFYMKXALJHTD-UHFFFAOYSA-N
XLogP2.79
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
The IUPAC name of 3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile (CID 44627682) is 3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
The canonical SMILES for 3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile is Cn1nnc(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.
What is the InChIKey of 3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
The InChIKey is CEJFYMKXALJHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O/c1-31-29-22(28-30-31)17-2-4-19(5-3-17)26-23-25-7-6-21(27-23)18-12-16(15-24)13-20(14-18)32-8-10-33-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,25,26,27).
What are the key properties of 3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile has a molecular weight of 439.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 44627682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).