5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

C12H19N7 — CID 97127404

IUPAC5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESCCCn1cnnc1[C@H](C)Nc1nc(N)ncc1C
InChIInChI=1S/C12H19N7/c1-4-5-19-7-15-18-11(19)9(3)16-10-8(2)6-14-12(13)17-10/h6-7,9H,4-5H2,1-3H3,(H3,13,14,16,17)/t9-/m0/s1
InChIKeyAHNHAYIOXMUHBB-VIFPVBQESA-N
MW261.33 g/mol
LogP1.54
Rot. Bonds5

About 5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 97127404) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID97127404
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
SMILESCCCn1cnnc1[C@H](C)Nc1nc(N)ncc1C
InChIInChI=1S/C12H19N7/c1-4-5-19-7-15-18-11(19)9(3)16-10-8(2)6-14-12(13)17-10/h6-7,9H,4-5H2,1-3H3,(H3,13,14,16,17)/t9-/m0/s1
InChIKeyAHNHAYIOXMUHBB-VIFPVBQESA-N
XLogP1.54
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine (CID 97127404) is 5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine is CCCn1cnnc1[C@H](C)Nc1nc(N)ncc1C.
What is the InChIKey of 5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is AHNHAYIOXMUHBB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N7/c1-4-5-19-7-15-18-11(19)9(3)16-10-8(2)6-14-12(13)17-10/h6-7,9H,4-5H2,1-3H3,(H3,13,14,16,17)/t9-/m0/s1.
What are the key properties of 5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine?
5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 261.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 97127404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).