2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile

C20H23N5O2 — CID 44579247

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile
SMILESCCCN(CC1CC1)c1nc(NCc2ccc3c(c2)OCO3)ncc1C#N
InChIInChI=1S/C20H23N5O2/c1-2-7-25(12-14-3-4-14)19-16(9-21)11-23-20(24-19)22-10-15-5-6-17-18(8-15)27-13-26-17/h5-6,8,11,14H,2-4,7,10,12-13H2,1H3,(H,22,23,24)
InChIKeyYKKZIVOCUDNMCA-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.32
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile

2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile (PubChem CID 44579247) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile
PubChem CID44579247
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile
SMILESCCCN(CC1CC1)c1nc(NCc2ccc3c(c2)OCO3)ncc1C#N
InChIInChI=1S/C20H23N5O2/c1-2-7-25(12-14-3-4-14)19-16(9-21)11-23-20(24-19)22-10-15-5-6-17-18(8-15)27-13-26-17/h5-6,8,11,14H,2-4,7,10,12-13H2,1H3,(H,22,23,24)
InChIKeyYKKZIVOCUDNMCA-UHFFFAOYSA-N
XLogP3.32
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile (CID 44579247) is 2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile is CCCN(CC1CC1)c1nc(NCc2ccc3c(c2)OCO3)ncc1C#N.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is YKKZIVOCUDNMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-2-7-25(12-14-3-4-14)19-16(9-21)11-23-20(24-19)22-10-15-5-6-17-18(8-15)27-13-26-17/h5-6,8,11,14H,2-4,7,10,12-13H2,1H3,(H,22,23,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile?
2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 365.44 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-4-[cyclopropylmethyl(propyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 44579247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).