4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile

C17H21N5 — CID 135350584

IUPAC4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile
SMILESCCCc1cc(C#N)ccc1N(c1ccnc(N)n1)C(C)C
InChIInChI=1S/C17H21N5/c1-4-5-14-10-13(11-18)6-7-15(14)22(12(2)3)16-8-9-20-17(19)21-16/h6-10,12H,4-5H2,1-3H3,(H2,19,20,21)
InChIKeyVQLQLQJCOOKXRM-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.43
Rot. Bonds5

About 4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile

4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile (PubChem CID 135350584) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile.

Molecular Properties

Compound Name4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile
PubChem CID135350584
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile
SMILESCCCc1cc(C#N)ccc1N(c1ccnc(N)n1)C(C)C
InChIInChI=1S/C17H21N5/c1-4-5-14-10-13(11-18)6-7-15(14)22(12(2)3)16-8-9-20-17(19)21-16/h6-10,12H,4-5H2,1-3H3,(H2,19,20,21)
InChIKeyVQLQLQJCOOKXRM-UHFFFAOYSA-N
XLogP3.43
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile?
The IUPAC name of 4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile (CID 135350584) is 4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile.
What is the SMILES notation for 4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile?
The canonical SMILES for 4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile is CCCc1cc(C#N)ccc1N(c1ccnc(N)n1)C(C)C.
What is the InChIKey of 4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile?
The InChIKey is VQLQLQJCOOKXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-4-5-14-10-13(11-18)6-7-15(14)22(12(2)3)16-8-9-20-17(19)21-16/h6-10,12H,4-5H2,1-3H3,(H2,19,20,21).
What are the key properties of 4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile?
4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile has a molecular weight of 295.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminopyrimidin-4-yl)-propan-2-ylamino]-3-propylbenzonitrile is sourced from PubChem (CID 135350584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).