4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile

C21H23N7O — CID 167429994

IUPAC4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCc1nc(NCC(C)C)cc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)n1
InChIInChI=1S/C21H23N7O/c1-13(2)10-24-19-7-20(28-14(3)27-19)29-18-6-15(8-22)4-5-17(18)21-25-11-16(9-23)12-26-21/h4-7,11-13H,9-10,23H2,1-3H3,(H,24,27,28)
InChIKeyCBTPLIPJZIPMAL-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.43
Rot. Bonds7

About 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile (PubChem CID 167429994) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
PubChem CID167429994
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCc1nc(NCC(C)C)cc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)n1
InChIInChI=1S/C21H23N7O/c1-13(2)10-24-19-7-20(28-14(3)27-19)29-18-6-15(8-22)4-5-17(18)21-25-11-16(9-23)12-26-21/h4-7,11-13H,9-10,23H2,1-3H3,(H,24,27,28)
InChIKeyCBTPLIPJZIPMAL-UHFFFAOYSA-N
XLogP3.43
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile (CID 167429994) is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile is Cc1nc(NCC(C)C)cc(Oc2cc(C#N)ccc2-c2ncc(CN)cn2)n1.
What is the InChIKey of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is CBTPLIPJZIPMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-13(2)10-24-19-7-20(28-14(3)27-19)29-18-6-15(8-22)4-5-17(18)21-25-11-16(9-23)12-26-21/h4-7,11-13H,9-10,23H2,1-3H3,(H,24,27,28).
What are the key properties of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile?
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 389.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 167429994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).