4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile

C9H12ClN5O2 — CID 18753217

IUPAC4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(NCCO)nc1NCCO
InChIInChI=1S/C9H12ClN5O2/c10-7-6(5-11)8(12-1-3-16)15-9(14-7)13-2-4-17/h16-17H,1-4H2,(H2,12,13,14,15)
InChIKeyRMFVUDAGEWRNHG-UHFFFAOYSA-N
MW257.68 g/mol
LogP-0.19
Rot. Bonds6

About 4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile

4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile (PubChem CID 18753217) has the molecular formula C9H12ClN5O2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile
PubChem CID18753217
Molecular FormulaC9H12ClN5O2
Molecular Weight257.68 g/mol
Exact Mass257.07
IUPAC Name4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(NCCO)nc1NCCO
InChIInChI=1S/C9H12ClN5O2/c10-7-6(5-11)8(12-1-3-16)15-9(14-7)13-2-4-17/h16-17H,1-4H2,(H2,12,13,14,15)
InChIKeyRMFVUDAGEWRNHG-UHFFFAOYSA-N
XLogP-0.19
TPSA114.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile (CID 18753217) is 4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile is N#Cc1c(Cl)nc(NCCO)nc1NCCO.
What is the InChIKey of 4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The InChIKey is RMFVUDAGEWRNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2/c10-7-6(5-11)8(12-1-3-16)15-9(14-7)13-2-4-17/h16-17H,1-4H2,(H2,12,13,14,15).
What are the key properties of 4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile has a molecular weight of 257.68 g/mol, XLogP of -0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-bis(2-hydroxyethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 18753217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).