2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine

C24H33ClN4 — CID 19428543

IUPAC2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine
SMILESClc1cc(NC23CC4CC(CC(C4)C2)C3)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C24H33ClN4/c25-20-7-21(28-23-8-14-1-15(9-23)3-16(2-14)10-23)27-22(26-20)29-24-11-17-4-18(12-24)6-19(5-17)13-24/h7,14-19H,1-6,8-13H2,(H2,26,27,28,29)
InChIKeySYOZTCIMVPDSOC-UHFFFAOYSA-N
MW413.01 g/mol
LogP5.89
Rot. Bonds4

About 2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine

2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine (PubChem CID 19428543) has the molecular formula C24H33ClN4 and a molecular weight of 413.01 g/mol. Its IUPAC name is 2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine
PubChem CID19428543
Molecular FormulaC24H33ClN4
Molecular Weight413.01 g/mol
Exact Mass412.24
IUPAC Name2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine
SMILESClc1cc(NC23CC4CC(CC(C4)C2)C3)nc(NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C24H33ClN4/c25-20-7-21(28-23-8-14-1-15(9-23)3-16(2-14)10-23)27-22(26-20)29-24-11-17-4-18(12-24)6-19(5-17)13-24/h7,14-19H,1-6,8-13H2,(H2,26,27,28,29)
InChIKeySYOZTCIMVPDSOC-UHFFFAOYSA-N
XLogP5.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine (CID 19428543) is 2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine is Clc1cc(NC23CC4CC(CC(C4)C2)C3)nc(NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine?
The InChIKey is SYOZTCIMVPDSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4/c25-20-7-21(28-23-8-14-1-15(9-23)3-16(2-14)10-23)27-22(26-20)29-24-11-17-4-18(12-24)6-19(5-17)13-24/h7,14-19H,1-6,8-13H2,(H2,26,27,28,29).
What are the key properties of 2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine?
2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine has a molecular weight of 413.01 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(1-adamantyl)-6-chloropyrimidine-2,4-diamine is sourced from PubChem (CID 19428543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).