9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine

C18H31N5 — CID 46881857

IUPAC9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine
SMILESCCC1(CC)CCCCc2c(N3CC[C@@H](NC)C3)nc(N)nc21
InChIInChI=1S/C18H31N5/c1-4-18(5-2)10-7-6-8-14-15(18)21-17(19)22-16(14)23-11-9-13(12-23)20-3/h13,20H,4-12H2,1-3H3,(H2,19,21,22)/t13-/m1/s1
InChIKeyNKUDYQDHGCZLOP-CYBMUJFWSA-N
MW317.48 g/mol
LogP2.64
Rot. Bonds4

About 9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine

9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine (PubChem CID 46881857) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine.

Molecular Properties

Compound Name9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine
PubChem CID46881857
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine
SMILESCCC1(CC)CCCCc2c(N3CC[C@@H](NC)C3)nc(N)nc21
InChIInChI=1S/C18H31N5/c1-4-18(5-2)10-7-6-8-14-15(18)21-17(19)22-16(14)23-11-9-13(12-23)20-3/h13,20H,4-12H2,1-3H3,(H2,19,21,22)/t13-/m1/s1
InChIKeyNKUDYQDHGCZLOP-CYBMUJFWSA-N
XLogP2.64
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine?
The IUPAC name of 9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine (CID 46881857) is 9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine.
What is the SMILES notation for 9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine?
The canonical SMILES for 9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine is CCC1(CC)CCCCc2c(N3CC[C@@H](NC)C3)nc(N)nc21.
What is the InChIKey of 9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine?
The InChIKey is NKUDYQDHGCZLOP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H31N5/c1-4-18(5-2)10-7-6-8-14-15(18)21-17(19)22-16(14)23-11-9-13(12-23)20-3/h13,20H,4-12H2,1-3H3,(H2,19,21,22)/t13-/m1/s1.
What are the key properties of 9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine?
9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine has a molecular weight of 317.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5,6,7,8-tetrahydrocyclohepta[d]pyrimidin-2-amine is sourced from PubChem (CID 46881857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).